N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C32H30F3N7O3 — CID 46209238

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

N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46209238) has the molecular formula C32H30F3N7O3 and a molecular weight of 617.63 g/mol. Its IUPAC name is N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46209238
• Molecular Formula: C32H30F3N7O3
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.24
• IUPAC Name: N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C32H30F3N7O3/c33-32(34,35)28-27(45-31(39-28)41-14-12-22(13-15-41)21-6-2-1-3-7-21)29(43)37-23-10-11-26(36-20-23)40-16-18-42(19-17-40)30-38-24-8-4-5-9-25(24)44-30/h1-11,20,22H,12-19H2,(H,37,43)
• InChIKey: COPASVDFKQUYHD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46209238) is N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-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-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

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

The InChIKey is COPASVDFKQUYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O3/c33-32(34,35)28-27(45-31(39-28)41-14-12-22(13-15-41)21-6-2-1-3-7-21)29(43)37-23-10-11-26(36-20-23)40-16-18-42(19-17-40)30-38-24-8-4-5-9-25(24)44-30/h1-11,20,22H,12-19H2,(H,37,43).

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

N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 617.63 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).