N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C32H29F4N7O4 — CID 46208179

About N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46208179) has the molecular formula C32H29F4N7O4 and a molecular weight of 651.62 g/mol. Its IUPAC name is N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46208179
• Molecular Formula: C32H29F4N7O4
• Molecular Weight: 651.62 g/mol
• Exact Mass: 651.22
• IUPAC Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)C(=O)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C32H29F4N7O4/c33-23-8-4-5-9-24(23)39-30(46)43-17-16-42(19-26(43)44)25-11-10-22(18-37-25)38-29(45)27-28(32(34,35)36)40-31(47-27)41-14-12-21(13-15-41)20-6-2-1-3-7-20/h1-11,18,21H,12-17,19H2,(H,38,45)(H,39,46)
• InChIKey: ICLQYSPQZOBJPS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 123.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46208179) is N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)C(=O)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is ICLQYSPQZOBJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N7O4/c33-23-8-4-5-9-24(23)39-30(46)43-17-16-42(19-26(43)44)25-11-10-22(18-37-25)38-29(45)27-28(32(34,35)36)40-31(47-27)41-14-12-21(13-15-41)20-6-2-1-3-7-20/h1-11,18,21H,12-17,19H2,(H,38,45)(H,39,46).

What are the key properties of N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 651.62 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2-fluorophenyl)carbamoyl]-3-oxopiperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46208179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).