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

C29H33F3N4O4 — CID 162106772

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

N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine (PubChem CID 162106772) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
• PubChem CID: 162106772
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
• SMILES: C[C@]1(C[C@@H]2CCCC[C@H]2Nc2ncc(-c3ccc(OC(F)(F)F)cc3)o2)CCCN(c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C29H33F3N4O4/c1-28(15-4-16-35(19-28)22-9-11-23(12-10-22)36(37)38)17-21-5-2-3-6-25(21)34-27-33-18-26(39-27)20-7-13-24(14-8-20)40-29(30,31)32/h7-14,18,21,25H,2-6,15-17,19H2,1H3,(H,33,34)/t21-,25+,28+/m0/s1
• InChIKey: ZFPOAEQCBUOFTF-GOEWEAILSA-N
• XLogP: 7.82
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	7.82
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine (CID 162106772) is N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine.

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

The canonical SMILES for N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine is C[C@]1(C[C@@H]2CCCC[C@H]2Nc2ncc(-c3ccc(OC(F)(F)F)cc3)o2)CCCN(c2ccc([N+](=O)[O-])cc2)C1.

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

The InChIKey is ZFPOAEQCBUOFTF-GOEWEAILSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-28(15-4-16-35(19-28)22-9-11-23(12-10-22)36(37)38)17-21-5-2-3-6-25(21)34-27-33-18-26(39-27)20-7-13-24(14-8-20)40-29(30,31)32/h7-14,18,21,25H,2-6,15-17,19H2,1H3,(H,33,34)/t21-,25+,28+/m0/s1.

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

N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine has a molecular weight of 558.60 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[[(3R)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 162106772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).