2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide

C32H36ClF3N4O4 — CID 135361022

About 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide

2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide (PubChem CID 135361022) has the molecular formula C32H36ClF3N4O4 and a molecular weight of 633.11 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
• PubChem CID: 135361022
• Molecular Formula: C32H36ClF3N4O4
• Molecular Weight: 633.11 g/mol
• Exact Mass: 632.24
• IUPAC Name: 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
• SMILES: CC(c1ccon1)N(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C32H36ClF3N4O4/c1-21(28-14-19-44-37-28)38(2)29(41)26-9-8-25(20-27(26)33)39-15-10-22(11-16-39)23-12-17-40(18-13-23)30(42)31(43,32(34,35)36)24-6-4-3-5-7-24/h3-9,14,19-23,43H,10-13,15-18H2,1-2H3
• InChIKey: ZCMTWJNWFXUDDR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.11
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide (CID 135361022) is 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?

The canonical SMILES for 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide is CC(c1ccon1)N(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.

What is the InChIKey of 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?

The InChIKey is ZCMTWJNWFXUDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N4O4/c1-21(28-14-19-44-37-28)38(2)29(41)26-9-8-25(20-27(26)33)39-15-10-22(11-16-39)23-12-17-40(18-13-23)30(42)31(43,32(34,35)36)24-6-4-3-5-7-24/h3-9,14,19-23,43H,10-13,15-18H2,1-2H3.

What are the key properties of 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?

2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide has a molecular weight of 633.11 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 135361022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).