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

C29H30ClF2N5O2 — CID 58998754

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

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide (PubChem CID 58998754) has the molecular formula C29H30ClF2N5O2 and a molecular weight of 554.04 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
• PubChem CID: 58998754
• Molecular Formula: C29H30ClF2N5O2
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(Cl)ccc2-n2cnnc2C)c1
• InChI: InChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-36(16-28(38)26(33)12-21-10-23(31)14-24(32)11-21)29(39)25-13-22(30)7-8-27(25)37-17-34-35-18(37)2/h4-11,13-14,17,26,28,38H,3,12,15-16,33H2,1-2H3/t26-,28+/m0/s1
• InChIKey: ZHEQCBPYNOKZFN-XTEPFMGCSA-N
• XLogP: 4.64
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide (CID 58998754) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide.

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

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

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

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

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

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide has a molecular weight of 554.04 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-chloro-N-[(3-ethylphenyl)methyl]-2-(3-methyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 58998754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).