N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate

C105H115F18N7O14 — CID 157444775

About N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate

N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate (PubChem CID 157444775) has the molecular formula C105H115F18N7O14 and a molecular weight of 2041.07 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate
• PubChem CID: 157444775
• Molecular Formula: C105H115F18N7O14
• Molecular Weight: 2041.07 g/mol
• Exact Mass: 2039.82
• IUPAC Name: N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(F)cc2F)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CN)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cc3F)CC2)cc1)C(F)(F)F.NC(=O)OCC1(c2ccc(F)cc2)CCC(N(C(=O)c2ccc([C@@](O)(CO)C(F)(F)F)cc2)C2CC2)CC1
• InChI: InChI=1S/C27H28F5NO4.C27H30F4N2O5.C26H28F5NO3.C25H29F4N3O2/c1-25(36,27(30,31)32)17-5-3-16(4-6-17)23(34)33(19-8-9-19)20-11-13-26(14-12-20,24(35)37-2)21-10-7-18(28)15-22(21)29;28-20-7-5-18(6-8-20)25(16-38-24(32)36)13-11-22(12-14-25)33(21-9-10-21)23(35)17-1-3-19(4-2-17)26(37,15-34)27(29,30)31;1-24(35,26(29,30)31)17-4-2-16(3-5-17)23(34)32(19-7-8-19)20-10-12-25(15-33,13-11-20)21-9-6-18(27)14-22(21)28;1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)32(19-7-8-19)20-10-12-24(15-30,13-11-20)21-9-6-18(26)14-31-21/h3-7,10,15,19-20,36H,8-9,11-14H2,1-2H3;1-8,21-22,34,37H,9-16H2,(H2,32,36);2-6,9,14,19-20,33,35H,7-8,10-13,15H2,1H3;2-6,9,14,19-20,34H,7-8,10-13,15,30H2,1H3/t20?,25-,26?;22?,25?,26-;20?,24-,25?;20?,23-,24?/m0000/s1
• InChIKey: BSCBSGYUCFFYPB-DHAPEUPCSA-N
• XLogP: 19.19
• TPSA: 320.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2041.07
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?

The IUPAC name of N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate (CID 157444775) is N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate.

What is the SMILES notation for N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?

The canonical SMILES for N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate is COC(=O)C1(c2ccc(F)cc2F)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CN)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cc3F)CC2)cc1)C(F)(F)F.NC(=O)OCC1(c2ccc(F)cc2)CCC(N(C(=O)c2ccc([C@@](O)(CO)C(F)(F)F)cc2)C2CC2)CC1.

What is the InChIKey of N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?

The InChIKey is BSCBSGYUCFFYPB-DHAPEUPCSA-N. The full InChI is InChI=1S/C27H28F5NO4.C27H30F4N2O5.C26H28F5NO3.C25H29F4N3O2/c1-25(36,27(30,31)32)17-5-3-16(4-6-17)23(34)33(19-8-9-19)20-11-13-26(14-12-20,24(35)37-2)21-10-7-18(28)15-22(21)29;28-20-7-5-18(6-8-20)25(16-38-24(32)36)13-11-22(12-14-25)33(21-9-10-21)23(35)17-1-3-19(4-2-17)26(37,15-34)27(29,30)31;1-24(35,26(29,30)31)17-4-2-16(3-5-17)23(34)32(19-7-8-19)20-10-12-25(15-33,13-11-20)21-9-6-18(27)14-22(21)28;1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)32(19-7-8-19)20-10-12-24(15-30,13-11-20)21-9-6-18(26)14-31-21/h3-7,10,15,19-20,36H,8-9,11-14H2,1-2H3;1-8,21-22,34,37H,9-16H2,(H2,32,36);2-6,9,14,19-20,33,35H,7-8,10-13,15H2,1H3;2-6,9,14,19-20,34H,7-8,10-13,15,30H2,1H3/t20?,25-,26?;22?,25?,26-;20?,24-,25?;20?,23-,24?/m0000/s1.

What are the key properties of N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?

N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 2041.07 g/mol, XLogP of 19.19, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 157444775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).