N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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

C105H116F17N9O14 — CID 159575519

About N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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 159575519) has the molecular formula C105H116F17N9O14 and a molecular weight of 2051.10 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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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: 159575519
• Molecular Formula: C105H116F17N9O14
• Molecular Weight: 2051.10 g/mol
• Exact Mass: 2049.84
• IUPAC Name: N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H28F5NO4.C27H30F4N2O4.C26H29F4N3O4.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;1-25(36,27(29,30)31)18-4-2-17(3-5-18)23(34)33(21-10-11-21)22-12-14-26(15-13-22,16-37-24(32)35)19-6-8-20(28)9-7-19;1-24(36,26(28,29)30)17-4-2-16(3-5-17)22(34)33(19-7-8-19)20-10-12-25(13-11-20,15-37-23(31)35)21-9-6-18(27)14-32-21;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;2-9,21-22,36H,10-16H2,1H3,(H2,32,35);2-6,9,14,19-20,36H,7-8,10-13,15H2,1H3,(H2,31,35);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: MIIYBJCRKMVTTE-DMLRQCGWSA-N
• XLogP: 19.57
• TPSA: 344.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.10
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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 159575519) is N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F.

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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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 MIIYBJCRKMVTTE-DMLRQCGWSA-N. The full InChI is InChI=1S/C27H28F5NO4.C27H30F4N2O4.C26H29F4N3O4.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;1-25(36,27(29,30)31)18-4-2-17(3-5-18)23(34)33(21-10-11-21)22-12-14-26(15-13-22,16-37-24(32)35)19-6-8-20(28)9-7-19;1-24(36,26(28,29)30)17-4-2-16(3-5-17)22(34)33(19-7-8-19)20-10-12-25(13-11-20,15-37-23(31)35)21-9-6-18(27)14-32-21;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;2-9,21-22,36H,10-16H2,1H3,(H2,32,35);2-6,9,14,19-20,36H,7-8,10-13,15H2,1H3,(H2,31,35);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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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 2051.10 g/mol, XLogP of 19.57, 26 rotatable bonds, 7 hydrogen bond donors, and 17 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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)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 159575519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).