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

C32H30ClF4N7O3 — CID 46212566

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

2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212566) has the molecular formula C32H30ClF4N7O3 and a molecular weight of 672.08 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46212566
• Molecular Formula: C32H30ClF4N7O3
• Molecular Weight: 672.08 g/mol
• Exact Mass: 671.20
• IUPAC Name: 2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3ccc(Cl)cc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C32H30ClF4N7O3/c33-22-7-5-20(6-8-22)21-11-13-44(14-12-21)31-41-28(32(35,36)37)27(47-31)29(45)39-23-9-10-26(38-19-23)42-15-17-43(18-16-42)30(46)40-25-4-2-1-3-24(25)34/h1-10,19,21H,11-18H2,(H,39,45)(H,40,46)
• InChIKey: PLKFKJXLQOQTSF-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.08
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212566) is 2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

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

The canonical SMILES for 2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3ccc(Cl)cc3)CC2)nc1C(F)(F)F.

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

The InChIKey is PLKFKJXLQOQTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF4N7O3/c33-22-7-5-20(6-8-22)21-11-13-44(14-12-21)31-41-28(32(35,36)37)27(47-31)29(45)39-23-9-10-26(38-19-23)42-15-17-43(18-16-42)30(46)40-25-4-2-1-3-24(25)34/h1-10,19,21H,11-18H2,(H,39,45)(H,40,46).

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

2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 672.08 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).