(2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid

C25H25F3N6O4 — CID 91050771

About (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid

(2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 91050771) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
• PubChem CID: 91050771
• Molecular Formula: C25H25F3N6O4
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.19
• IUPAC Name: (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](Cn1c(C(F)(F)F)nc2ccccc21)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C25H25F3N6O4/c26-25(27,28)22-29-18-7-3-4-8-20(18)34(22)14-19(21(35)36)31-23(37)32-11-9-16(10-12-32)33-13-15-5-1-2-6-17(15)30-24(33)38/h1-8,16,19H,9-14H2,(H,30,38)(H,31,37)(H,35,36)/t19-/m1/s1
• InChIKey: RPXQBZNOBZLXPK-LJQANCHMSA-N
• XLogP: 3.73
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?

The IUPAC name of (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid (CID 91050771) is (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?

The canonical SMILES for (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid is O=C(O)[C@@H](Cn1c(C(F)(F)F)nc2ccccc21)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?

The InChIKey is RPXQBZNOBZLXPK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c26-25(27,28)22-29-18-7-3-4-8-20(18)34(22)14-19(21(35)36)31-23(37)32-11-9-16(10-12-32)33-13-15-5-1-2-6-17(15)30-24(33)38/h1-8,16,19H,9-14H2,(H,30,38)(H,31,37)(H,35,36)/t19-/m1/s1.

What are the key properties of (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?

(2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 530.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 91050771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).