(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide

C28H22ClF4N3O2 — CID 59140112

About (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide

(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide (PubChem CID 59140112) has the molecular formula C28H22ClF4N3O2 and a molecular weight of 543.95 g/mol. Its IUPAC name is (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide
• PubChem CID: 59140112
• Molecular Formula: C28H22ClF4N3O2
• Molecular Weight: 543.95 g/mol
• Exact Mass: 543.13
• IUPAC Name: (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide
• SMILES: CC(=O)N1C(c2c(F)cc(F)cc2F)=N[C@@H](c2ccc(F)cc2Cl)C(C(=O)N[C@@H](C)c2ccccc2)=C1C
• InChI: InChI=1S/C28H22ClF4N3O2/c1-14(17-7-5-4-6-8-17)34-28(38)24-15(2)36(16(3)37)27(25-22(32)12-19(31)13-23(25)33)35-26(24)20-10-9-18(30)11-21(20)29/h4-14,26H,1-3H3,(H,34,38)/t14-,26-/m0/s1
• InChIKey: LJMAZMQFXKNQEH-RXBISOJRSA-N
• XLogP: 6.40
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.95
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide?

The IUPAC name of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide (CID 59140112) is (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide?

The canonical SMILES for (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide is CC(=O)N1C(c2c(F)cc(F)cc2F)=N[C@@H](c2ccc(F)cc2Cl)C(C(=O)N[C@@H](C)c2ccccc2)=C1C.

What is the InChIKey of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide?

The InChIKey is LJMAZMQFXKNQEH-RXBISOJRSA-N. The full InChI is InChI=1S/C28H22ClF4N3O2/c1-14(17-7-5-4-6-8-17)34-28(38)24-15(2)36(16(3)37)27(25-22(32)12-19(31)13-23(25)33)35-26(24)20-10-9-18(30)11-21(20)29/h4-14,26H,1-3H3,(H,34,38)/t14-,26-/m0/s1.

What are the key properties of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide?

(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide has a molecular weight of 543.95 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(2,4,6-trifluorophenyl)-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 59140112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).