2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C33H31F4N5O3 — CID 58428554

About 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428554) has the molecular formula C33H31F4N5O3 and a molecular weight of 621.64 g/mol. Its IUPAC name is 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428554
• Molecular Formula: C33H31F4N5O3
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N[C@@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C33H31F4N5O3/c34-26-9-5-4-8-25(26)31(44)42-17-14-24(20-42)39-28-11-10-21(19-38-28)18-27(43)29-30(33(35,36)37)40-32(45-29)41-15-12-23(13-16-41)22-6-2-1-3-7-22/h1-11,19,23-24H,12-18,20H2,(H,38,39)/t24-/m1/s1
• InChIKey: NWWRTFHHPUBMCL-XMMPIXPASA-N
• XLogP: 6.36
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428554) is 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N[C@@H]2CCN(C(=O)c3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is NWWRTFHHPUBMCL-XMMPIXPASA-N. The full InChI is InChI=1S/C33H31F4N5O3/c34-26-9-5-4-8-25(26)31(44)42-17-14-24(20-42)39-28-11-10-21(19-38-28)18-27(43)29-30(33(35,36)37)40-32(45-29)41-15-12-23(13-16-41)22-6-2-1-3-7-22/h1-11,19,23-24H,12-18,20H2,(H,38,39)/t24-/m1/s1.

What are the key properties of 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 621.64 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).