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

C28H31F3N4O4 — CID 147753584

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

N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine (PubChem CID 147753584) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
• PubChem CID: 147753584
• Molecular Formula: C28H31F3N4O4
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
• SMILES: O=[N+]([O-])c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3ncc(-c4cccc(OC(F)(F)F)c4)o3)C2)cc1
• InChI: InChI=1S/C28H31F3N4O4/c29-28(30,31)39-24-8-3-7-21(16-24)26-17-32-27(38-26)33-25-9-2-1-6-20(25)15-19-5-4-14-34(18-19)22-10-12-23(13-11-22)35(36)37/h3,7-8,10-13,16-17,19-20,25H,1-2,4-6,9,14-15,18H2,(H,32,33)/t19-,20+,25-/m1/s1
• InChIKey: HCRFWKFUCGLEKS-OHUGHZGNSA-N
• XLogP: 7.43
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	7.43
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)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine?

The IUPAC name of N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine (CID 147753584) is N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine.

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

The canonical SMILES for N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine is O=[N+]([O-])c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3ncc(-c4cccc(OC(F)(F)F)c4)o3)C2)cc1.

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

The InChIKey is HCRFWKFUCGLEKS-OHUGHZGNSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c29-28(30,31)39-24-8-3-7-21(16-24)26-17-32-27(38-26)33-25-9-2-1-6-20(25)15-19-5-4-14-34(18-19)22-10-12-23(13-11-22)35(36)37/h3,7-8,10-13,16-17,19-20,25H,1-2,4-6,9,14-15,18H2,(H,32,33)/t19-,20+,25-/m1/s1.

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

N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine has a molecular weight of 544.57 g/mol, XLogP of 7.43, 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)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 147753584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).