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

C33H31F5N6O3 — CID 46207907

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

N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207907) has the molecular formula C33H31F5N6O3 and a molecular weight of 654.64 g/mol. Its IUPAC name is N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46207907
• Molecular Formula: C33H31F5N6O3
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.24
• IUPAC Name: N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C33H31F5N6O3/c34-25-7-4-8-26(35)24(25)19-28(45)43-17-15-42(16-18-43)27-10-9-23(20-39-27)40-31(46)29-30(33(36,37)38)41-32(47-29)44-13-11-22(12-14-44)21-5-2-1-3-6-21/h1-10,20,22H,11-19H2,(H,40,46)
• InChIKey: AFHQUOQJYIDLGZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207907) is N-[6-[4-[2-(2,6-difluorophenyl)acetyl]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-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

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

The InChIKey is AFHQUOQJYIDLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N6O3/c34-25-7-4-8-26(35)24(25)19-28(45)43-17-15-42(16-18-43)27-10-9-23(20-39-27)40-31(46)29-30(33(36,37)38)41-32(47-29)44-13-11-22(12-14-44)21-5-2-1-3-6-21/h1-10,20,22H,11-19H2,(H,40,46).

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

N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 654.64 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).