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

C27H31F3N6O2 — CID 162111209

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

3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 162111209) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• PubChem CID: 162111209
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
• SMILES: NC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ncc(C(F)(F)F)cn4)C3)o2)c1
• InChI: InChI=1S/C27H31F3N6O2/c28-27(29,30)21-13-32-25(33-14-21)36-10-4-5-17(16-36)11-18-6-1-2-9-22(18)35-26-34-15-23(38-26)19-7-3-8-20(12-19)24(31)37/h3,7-8,12-15,17-18,22H,1-2,4-6,9-11,16H2,(H2,31,37)(H,34,35)/t17-,18+,22-/m1/s1
• InChIKey: ZGEGWWYUXCALMI-KGVIQGDOSA-N
• XLogP: 5.53
• TPSA: 110.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (CID 162111209) is 3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

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

The canonical SMILES for 3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is NC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ncc(C(F)(F)F)cn4)C3)o2)c1.

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

The InChIKey is ZGEGWWYUXCALMI-KGVIQGDOSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c28-27(29,30)21-13-32-25(33-14-21)36-10-4-5-17(16-36)11-18-6-1-2-9-22(18)35-26-34-15-23(38-26)19-7-3-8-20(12-19)24(31)37/h3,7-8,12-15,17-18,22H,1-2,4-6,9-11,16H2,(H2,31,37)(H,34,35)/t17-,18+,22-/m1/s1.

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

3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 528.58 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1R,2S)-2-[[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 162111209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).