N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide

C27H23F4N5O2 — CID 146457697

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide (PubChem CID 146457697) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide
• PubChem CID: 146457697
• Molecular Formula: C27H23F4N5O2
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.18
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide
• SMILES: [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cncnc2C(F)(F)F)c1
• InChI: InChI=1S/C27H23F4N5O2/c1-15-8-18(4-5-22(15)28)23(17-2-3-17)35-25(37)20-10-16(13-36-6-7-38-26(36)32)9-19(11-20)21-12-33-14-34-24(21)27(29,30)31/h4-12,14,17,23,32H,2-3,13H2,1H3,(H,35,37)/b32-26-/t23-/m0/s1
• InChIKey: MVTLNPBBIFSXHY-HFBYFEGMSA-N
• XLogP: 5.41
• TPSA: 96.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide (CID 146457697) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cncnc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?

The InChIKey is MVTLNPBBIFSXHY-HFBYFEGMSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c1-15-8-18(4-5-22(15)28)23(17-2-3-17)35-25(37)20-10-16(13-36-6-7-38-26(36)32)9-19(11-20)21-12-33-14-34-24(21)27(29,30)31/h4-12,14,17,23,32H,2-3,13H2,1H3,(H,35,37)/b32-26-/t23-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide?

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide has a molecular weight of 525.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 146457697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).