3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide

C35H43F2N3O3 — CID 70011418

About 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide

3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide (PubChem CID 70011418) has the molecular formula C35H43F2N3O3 and a molecular weight of 591.74 g/mol. Its IUPAC name is 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide
• PubChem CID: 70011418
• Molecular Formula: C35H43F2N3O3
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.33
• IUPAC Name: 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(C(=O)c2cc(C)cc(C(=O)NC)c2)C2CCCCC2)c1
• InChI: InChI=1S/C35H43F2N3O3/c1-4-24-9-8-10-25(15-24)21-39-22-33(41)32(18-26-16-29(36)20-30(37)17-26)40(31-11-6-5-7-12-31)35(43)28-14-23(2)13-27(19-28)34(42)38-3/h8-10,13-17,19-20,31-33,39,41H,4-7,11-12,18,21-22H2,1-3H3,(H,38,42)/t32-,33+/m0/s1
• InChIKey: UZPDVBVCDVKPSF-JHOUSYSJSA-N
• XLogP: 5.73
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide (CID 70011418) is 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)N(C(=O)c2cc(C)cc(C(=O)NC)c2)C2CCCCC2)c1.

What is the InChIKey of 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide?

The InChIKey is UZPDVBVCDVKPSF-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H43F2N3O3/c1-4-24-9-8-10-25(15-24)21-39-22-33(41)32(18-26-16-29(36)20-30(37)17-26)40(31-11-6-5-7-12-31)35(43)28-14-23(2)13-27(19-28)34(42)38-3/h8-10,13-17,19-20,31-33,39,41H,4-7,11-12,18,21-22H2,1-3H3,(H,38,42)/t32-,33+/m0/s1.

What are the key properties of 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide?

3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 591.74 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclohexyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-N,5-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 70011418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).