2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid

C43H35F3N4O5 — CID 71111974

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71111974) has the molecular formula C43H35F3N4O5 and a molecular weight of 744.77 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 71111974
• Molecular Formula: C43H35F3N4O5
• Molecular Weight: 744.77 g/mol
• Exact Mass: 744.26
• IUPAC Name: 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4ncc(-c5ccc(-c6ccc(C)cc6)cc5)cn4)cc3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C43H35F3N4O5/c1-27-3-7-29(8-4-27)30-11-13-31(14-12-30)35-23-47-41(48-24-35)32-9-5-28(6-10-32)25-50(26-40(52)53)42(54)33-15-18-36(19-16-33)49-39(51)21-34-17-20-37(55-2)22-38(34)43(44,45)46/h3-20,22-24H,21,25-26H2,1-2H3,(H,49,51)(H,52,53)
• InChIKey: PSEWYCYLDAWOFN-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.77
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid (CID 71111974) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4ncc(-c5ccc(-c6ccc(C)cc6)cc5)cn4)cc3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is PSEWYCYLDAWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F3N4O5/c1-27-3-7-29(8-4-27)30-11-13-31(14-12-30)35-23-47-41(48-24-35)32-9-5-28(6-10-32)25-50(26-40(52)53)42(54)33-15-18-36(19-16-33)49-39(51)21-34-17-20-37(55-2)22-38(34)43(44,45)46/h3-20,22-24H,21,25-26H2,1-2H3,(H,49,51)(H,52,53).

What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 744.77 g/mol, XLogP of 8.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71111974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).