5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide

C29H30ClF2N5O2 — CID 68609820

About 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide

5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide (PubChem CID 68609820) has the molecular formula C29H30ClF2N5O2 and a molecular weight of 554.04 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
• PubChem CID: 68609820
• Molecular Formula: C29H30ClF2N5O2
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.21
• IUPAC Name: 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(Cl)ccc2-n2cnnc2C)c1
• InChI: InChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-33-16-28(38)26(12-21-10-23(31)14-24(32)11-21)35-29(39)25-13-22(30)7-8-27(25)37-17-34-36-18(37)2/h4-11,13-14,17,26,28,33,38H,3,12,15-16H2,1-2H3,(H,35,39)/t26-,28-/m0/s1
• InChIKey: VLXWCUWJJWOYSP-XCZPVHLTSA-N
• XLogP: 4.56
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide?

The IUPAC name of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide (CID 68609820) is 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide.

What is the SMILES notation for 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide?

The canonical SMILES for 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(Cl)ccc2-n2cnnc2C)c1.

What is the InChIKey of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide?

The InChIKey is VLXWCUWJJWOYSP-XCZPVHLTSA-N. The full InChI is InChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-33-16-28(38)26(12-21-10-23(31)14-24(32)11-21)35-29(39)25-13-22(30)7-8-27(25)37-17-34-36-18(37)2/h4-11,13-14,17,26,28,33,38H,3,12,15-16H2,1-2H3,(H,35,39)/t26-,28-/m0/s1.

What are the key properties of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide?

5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 554.04 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 68609820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).