methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

C37H27ClF4N2O4 — CID 68868921

About methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (PubChem CID 68868921) has the molecular formula C37H27ClF4N2O4 and a molecular weight of 675.08 g/mol. Its IUPAC name is methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
• PubChem CID: 68868921
• Molecular Formula: C37H27ClF4N2O4
• Molecular Weight: 675.08 g/mol
• Exact Mass: 674.16
• IUPAC Name: methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
• SMILES: COC(=O)[C@](C)(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)c1ccccc1)c1ccc(-c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C37H27ClF4N2O4/c1-36(35(47)48-2,27-14-8-23(9-15-27)26-12-18-31(39)30(38)21-26)44-34(46)29-20-25(22-10-16-28(17-11-22)37(40,41)42)13-19-32(29)43-33(45)24-6-4-3-5-7-24/h3-21H,1-2H3,(H,43,45)(H,44,46)/t36-/m1/s1
• InChIKey: BKJHRIZZJKBFPL-PSXMRANNSA-N
• XLogP: 8.90
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.08
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?

The IUPAC name of methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (CID 68868921) is methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.

What is the SMILES notation for methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?

The canonical SMILES for methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is COC(=O)[C@](C)(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NC(=O)c1ccccc1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?

The InChIKey is BKJHRIZZJKBFPL-PSXMRANNSA-N. The full InChI is InChI=1S/C37H27ClF4N2O4/c1-36(35(47)48-2,27-14-8-23(9-15-27)26-12-18-31(39)30(38)21-26)44-34(46)29-20-25(22-10-16-28(17-11-22)37(40,41)42)13-19-32(29)43-33(45)24-6-4-3-5-7-24/h3-21H,1-2H3,(H,43,45)(H,44,46)/t36-/m1/s1.

What are the key properties of methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?

methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate has a molecular weight of 675.08 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[2-benzamido-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 68868921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).