N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H23F3N4O3 — CID 158307221

About N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158307221) has the molecular formula C29H23F3N4O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 158307221
• Molecular Formula: C29H23F3N4O3
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O
• InChI: InChI=1S/C29H23F3N4O3/c1-17(11-23-15-24(36-27(16-33)34-23)19-9-10-25(37)26(14-19)39-2)18-5-4-8-22(13-18)35-28(38)20-6-3-7-21(12-20)29(30,31)32/h3-10,12-15,17,37H,11H2,1-2H3,(H,35,38)/t17-/m1/s1
• InChIKey: YJCOZGKMJMXJGA-QGZVFWFLSA-N
• XLogP: 6.35
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 158307221) is N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O.

What is the InChIKey of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YJCOZGKMJMXJGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H23F3N4O3/c1-17(11-23-15-24(36-27(16-33)34-23)19-9-10-25(37)26(14-19)39-2)18-5-4-8-22(13-18)35-28(38)20-6-3-7-21(12-20)29(30,31)32/h3-10,12-15,17,37H,11H2,1-2H3,(H,35,38)/t17-/m1/s1.

What are the key properties of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 532.52 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158307221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).