N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C32H30F4N6O3 — CID 67293555

About N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 67293555) has the molecular formula C32H30F4N6O3 and a molecular weight of 622.62 g/mol. Its IUPAC name is N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 67293555
• Molecular Formula: C32H30F4N6O3
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N[C@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C32H30F4N6O3/c33-25-9-5-4-8-24(25)30(44)42-17-14-23(19-42)38-26-11-10-22(18-37-26)39-29(43)27-28(32(34,35)36)40-31(45-27)41-15-12-21(13-16-41)20-6-2-1-3-7-20/h1-11,18,21,23H,12-17,19H2,(H,37,38)(H,39,43)/t23-/m0/s1
• InChIKey: LBVRDVCJVBJZPK-QHCPKHFHSA-N
• XLogP: 6.19
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 67293555) is N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N[C@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is LBVRDVCJVBJZPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H30F4N6O3/c33-25-9-5-4-8-24(25)30(44)42-17-14-23(19-42)38-26-11-10-22(18-37-26)39-29(43)27-28(32(34,35)36)40-31(45-27)41-15-12-21(13-16-41)20-6-2-1-3-7-20/h1-11,18,21,23H,12-17,19H2,(H,37,38)(H,39,43)/t23-/m0/s1.

What are the key properties of N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 622.62 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 67293555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).