N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

C31H37F3N4O2 — CID 159189875

About N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 159189875) has the molecular formula C31H37F3N4O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• PubChem CID: 159189875
• Molecular Formula: C31H37F3N4O2
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• SMILES: CN(C)C(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)o2)c1
• InChI: InChI=1S/C31H37F3N4O2/c1-37(2)29(39)24-10-5-9-23(18-24)28-19-35-30(40-28)36-27-11-4-3-8-22(27)17-21-7-6-16-38(20-21)26-14-12-25(13-15-26)31(32,33)34/h5,9-10,12-15,18-19,21-22,27H,3-4,6-8,11,16-17,20H2,1-2H3,(H,35,36)/t21-,22+,27-/m1/s1
• InChIKey: KNYJVTBAFXZCPM-UMTXDNHDSA-N
• XLogP: 7.34
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The IUPAC name of N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (CID 159189875) is N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

What is the SMILES notation for N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The canonical SMILES for N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is CN(C)C(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)o2)c1.

What is the InChIKey of N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

The InChIKey is KNYJVTBAFXZCPM-UMTXDNHDSA-N. The full InChI is InChI=1S/C31H37F3N4O2/c1-37(2)29(39)24-10-5-9-23(18-24)28-19-35-30(40-28)36-27-11-4-3-8-22(27)17-21-7-6-16-38(20-21)26-14-12-25(13-15-26)31(32,33)34/h5,9-10,12-15,18-19,21-22,27H,3-4,6-8,11,16-17,20H2,1-2H3,(H,35,36)/t21-,22+,27-/m1/s1.

What are the key properties of N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?

N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 554.66 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 159189875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).