N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

C27H20ClF3N4O3 — CID 123415647

About N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 123415647) has the molecular formula C27H20ClF3N4O3 and a molecular weight of 540.93 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123415647
• Molecular Formula: C27H20ClF3N4O3
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1
• InChI: InChI=1S/C27H20ClF3N4O3/c1-38-21-8-5-19(6-9-21)35-26-32-14-16(15-33-26)11-24(36)22-13-20(7-10-23(22)28)34-25(37)17-3-2-4-18(12-17)27(29,30)31/h2-10,12-15H,11H2,1H3,(H,34,37)(H,32,33,35)
• InChIKey: POVUYSSUDZXNBN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (CID 123415647) is N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)cc1.

What is the InChIKey of N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is POVUYSSUDZXNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O3/c1-38-21-8-5-19(6-9-21)35-26-32-14-16(15-33-26)11-24(36)22-13-20(7-10-23(22)28)34-25(37)17-3-2-4-18(12-17)27(29,30)31/h2-10,12-15H,11H2,1H3,(H,34,37)(H,32,33,35).

What are the key properties of N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 540.93 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[2-[2-(4-methoxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123415647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).