tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline

C133H122BCl3F34N14O18 — CID 163749227

About tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline

tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline (PubChem CID 163749227) has the molecular formula C133H122BCl3F34N14O18 and a molecular weight of 2967.62 g/mol. Its IUPAC name is tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline
• PubChem CID: 163749227
• Molecular Formula: C133H122BCl3F34N14O18
• Molecular Weight: 2967.62 g/mol
• Exact Mass: 2964.77
• IUPAC Name: tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline
• SMILES: CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.Cc1ccc(N)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2C[C@@H](C(F)(F)F)CN(C(=O)c3c(F)cccc3F)[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2C[C@@H](C(F)(F)F)CN[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Cl)cc1C(F)(F)F.O=C(Cl)c1c(F)cccc1F.O=C(O)c1cc(C(F)(F)F)cnc1Cl
• InChI: InChI=1S/C33H31F8N3O4.C26H29F6N3O3.C26H23F6N3O3.C15H9ClF6N2O.C11H16BNO4.C8H8F3N.C7H3ClF3NO2.C7H3ClF2O/c1-17-8-11-21(15-23(17)33(39,40)41)42-28(45)22-14-19(32(36,37)38)16-44(29(46)26-24(34)6-5-7-25(26)35)27(22)18-9-12-20(13-10-18)43-30(47)48-31(2,3)4;2*1-14-5-8-18(12-20(14)26(30,31)32)34-22(36)19-11-16(25(27,28)29)13-33-21(19)15-6-9-17(10-7-15)35-23(37)38-24(2,3)4;1-7-2-3-9(5-11(7)15(20,21)22)24-13(25)10-4-8(14(17,18)19)6-23-12(10)16;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;1-5-2-3-6(12)4-7(5)8(9,10)11;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11;8-7(11)6-4(9)2-1-3-5(6)10/h5-13,15,19,22,27H,14,16H2,1-4H3,(H,42,45)(H,43,47);5-10,12,16,19,21,33H,11,13H2,1-4H3,(H,34,36)(H,35,37);5-13H,1-4H3,(H,34,36)(H,35,37);2-6H,1H3,(H,24,25);4-7,15-16H,1-3H3,(H,13,14);2-4H,12H2,1H3;1-2H,(H,13,14);1-3H/t19-,22+,27+;16-,19+,21+;;;;;;/m11....../s1
• InChIKey: LOOBWGVPMQOYSQ-OZDOMRCKSA-N
• XLogP: 36.62
• TPSA: 461.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2967.62
LogP ≤ 5	36.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline?

The IUPAC name of tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline (CID 163749227) is tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline.

What is the SMILES notation for tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline?

The canonical SMILES for tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline is CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.Cc1ccc(N)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2C[C@@H](C(F)(F)F)CN(C(=O)c3c(F)cccc3F)[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2C[C@@H](C(F)(F)F)CN[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnc2Cl)cc1C(F)(F)F.O=C(Cl)c1c(F)cccc1F.O=C(O)c1cc(C(F)(F)F)cnc1Cl.

What is the InChIKey of tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline?

The InChIKey is LOOBWGVPMQOYSQ-OZDOMRCKSA-N. The full InChI is InChI=1S/C33H31F8N3O4.C26H29F6N3O3.C26H23F6N3O3.C15H9ClF6N2O.C11H16BNO4.C8H8F3N.C7H3ClF3NO2.C7H3ClF2O/c1-17-8-11-21(15-23(17)33(39,40)41)42-28(45)22-14-19(32(36,37)38)16-44(29(46)26-24(34)6-5-7-25(26)35)27(22)18-9-12-20(13-10-18)43-30(47)48-31(2,3)4;2*1-14-5-8-18(12-20(14)26(30,31)32)34-22(36)19-11-16(25(27,28)29)13-33-21(19)15-6-9-17(10-7-15)35-23(37)38-24(2,3)4;1-7-2-3-9(5-11(7)15(20,21)22)24-13(25)10-4-8(14(17,18)19)6-23-12(10)16;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;1-5-2-3-6(12)4-7(5)8(9,10)11;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11;8-7(11)6-4(9)2-1-3-5(6)10/h5-13,15,19,22,27H,14,16H2,1-4H3,(H,42,45)(H,43,47);5-10,12,16,19,21,33H,11,13H2,1-4H3,(H,34,36)(H,35,37);5-13H,1-4H3,(H,34,36)(H,35,37);2-6H,1H3,(H,24,25);4-7,15-16H,1-3H3,(H,13,14);2-4H,12H2,1H3;1-2H,(H,13,14);1-3H/t19-,22+,27+;16-,19+,21+;;;;;;/m11....../s1.

What are the key properties of tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline?

tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline has a molecular weight of 2967.62 g/mol, XLogP of 36.62, 19 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2R,3S,5R)-1-(2,6-difluorobenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S,5R)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)piperidin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2,6-difluorobenzoyl chloride;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 163749227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).