5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine

C32H33F6N5O2 — CID 160921632

About 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine

5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine (PubChem CID 160921632) has the molecular formula C32H33F6N5O2 and a molecular weight of 633.64 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine
• PubChem CID: 160921632
• Molecular Formula: C32H33F6N5O2
• Molecular Weight: 633.64 g/mol
• Exact Mass: 633.25
• IUPAC Name: 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine
• SMILES: FC(F)(F)Oc1ccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(-n5ccc(C(F)(F)F)n5)cc4)C3)o2)cc1
• InChI: InChI=1S/C32H33F6N5O2/c33-31(34,35)29-15-17-43(41-29)25-11-9-24(10-12-25)42-16-3-4-21(20-42)18-23-5-1-2-6-27(23)40-30-39-19-28(44-30)22-7-13-26(14-8-22)45-32(36,37)38/h7-15,17,19,21,23,27H,1-6,16,18,20H2,(H,39,40)/t21-,23+,27-/m1/s1
• InChIKey: SSCMPLZAFAJBHB-MRCUYLHHSA-N
• XLogP: 8.72
• TPSA: 68.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.64
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine (CID 160921632) is 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine.

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

The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine is FC(F)(F)Oc1ccc(-c2cnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(-n5ccc(C(F)(F)F)n5)cc4)C3)o2)cc1.

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

The InChIKey is SSCMPLZAFAJBHB-MRCUYLHHSA-N. The full InChI is InChI=1S/C32H33F6N5O2/c33-31(34,35)29-15-17-43(41-29)25-11-9-24(10-12-25)42-16-3-4-21(20-42)18-23-5-1-2-6-27(23)40-30-39-19-28(44-30)22-7-13-26(14-8-22)45-32(36,37)38/h7-15,17,19,21,23,27H,1-6,16,18,20H2,(H,39,40)/t21-,23+,27-/m1/s1.

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

5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine has a molecular weight of 633.64 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(trifluoromethoxy)phenyl]-N-[(1R,2S)-2-[[(3R)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperidin-3-yl]methyl]cyclohexyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 160921632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).