N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C26H25F4N3O4 — CID 136982938

About N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982938) has the molecular formula C26H25F4N3O4 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
• PubChem CID: 136982938
• Molecular Formula: C26H25F4N3O4
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.18
• IUPAC Name: N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
• SMILES: COc1ccc(C(C)(C)c2nc(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C3CC3)cc(=O)[nH]2)cc1
• InChI: InChI=1S/C26H25F4N3O4/c1-25(2,16-7-9-17(36-3)10-8-16)24-31-19(13-21(34)32-24)23(35)33-22(14-4-5-14)15-6-11-20(18(27)12-15)37-26(28,29)30/h6-14,22H,4-5H2,1-3H3,(H,33,35)(H,31,32,34)/t22-/m1/s1
• InChIKey: QATLDBKGZBZTNW-JOCHJYFZSA-N
• XLogP: 5.02
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982938) is N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc(C(C)(C)c2nc(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C3CC3)cc(=O)[nH]2)cc1.

What is the InChIKey of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?

The InChIKey is QATLDBKGZBZTNW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F4N3O4/c1-25(2,16-7-9-17(36-3)10-8-16)24-31-19(13-21(34)32-24)23(35)33-22(14-4-5-14)15-6-11-20(18(27)12-15)37-26(28,29)30/h6-14,22H,4-5H2,1-3H3,(H,33,35)(H,31,32,34)/t22-/m1/s1.

What are the key properties of N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide?

N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).