N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide

C32H24ClF7N2O4 — CID 143002037

About N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide

N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 143002037) has the molecular formula C32H24ClF7N2O4 and a molecular weight of 668.99 g/mol. Its IUPAC name is N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 143002037
• Molecular Formula: C32H24ClF7N2O4
• Molecular Weight: 668.99 g/mol
• Exact Mass: 668.13
• IUPAC Name: N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: COC(O)[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)C(F)(F)F
• InChI: InChI=1S/C32H24ClF7N2O4/c1-46-29(44)27(14-17-2-4-18(5-3-17)21-8-12-25(34)24(33)16-21)41-28(43)23-15-20(9-13-26(23)42-30(45)32(38,39)40)19-6-10-22(11-7-19)31(35,36)37/h2-13,15-16,27,29,44H,14H2,1H3,(H,41,43)(H,42,45)/t27-,29?/m0/s1
• InChIKey: HJWAFBLNVQJSDQ-BVOOQYFDSA-N
• XLogP: 7.64
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.99
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide (CID 143002037) is N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide is COC(O)[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)C(F)(F)F.

What is the InChIKey of N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is HJWAFBLNVQJSDQ-BVOOQYFDSA-N. The full InChI is InChI=1S/C32H24ClF7N2O4/c1-46-29(44)27(14-17-2-4-18(5-3-17)21-8-12-25(34)24(33)16-21)41-28(43)23-15-20(9-13-26(23)42-30(45)32(38,39)40)19-6-10-22(11-7-19)31(35,36)37/h2-13,15-16,27,29,44H,14H2,1H3,(H,41,43)(H,42,45)/t27-,29?/m0/s1.

What are the key properties of N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide?

N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 668.99 g/mol, XLogP of 7.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 143002037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).