N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide

C35H35F5N2O2 — CID 57487529

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide (PubChem CID 57487529) has the molecular formula C35H35F5N2O2 and a molecular weight of 610.67 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide
• PubChem CID: 57487529
• Molecular Formula: C35H35F5N2O2
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)N(C(=O)C(F)(F)F)c2cccc(C(C)c3ccccc3)c2)c1
• InChI: InChI=1S/C35H35F5N2O2/c1-3-24-9-7-10-25(15-24)21-41-22-33(43)32(18-26-16-29(36)20-30(37)17-26)42(34(44)35(38,39)40)31-14-8-13-28(19-31)23(2)27-11-5-4-6-12-27/h4-17,19-20,23,32-33,41,43H,3,18,21-22H2,1-2H3/t23?,32-,33-/m0/s1
• InChIKey: CGGGLXGSVYVRAM-IPQMPTQSSA-N
• XLogP: 7.34
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide (CID 57487529) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)N(C(=O)C(F)(F)F)c2cccc(C(C)c3ccccc3)c2)c1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide?

The InChIKey is CGGGLXGSVYVRAM-IPQMPTQSSA-N. The full InChI is InChI=1S/C35H35F5N2O2/c1-3-24-9-7-10-25(15-24)21-41-22-33(43)32(18-26-16-29(36)20-30(37)17-26)42(34(44)35(38,39)40)31-14-8-13-28(19-31)23(2)27-11-5-4-6-12-27/h4-17,19-20,23,32-33,41,43H,3,18,21-22H2,1-2H3/t23?,32-,33-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide has a molecular weight of 610.67 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide is sourced from PubChem (CID 57487529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).