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

C28H32F3N5O4 — CID 140611862

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

2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine (PubChem CID 140611862) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
• PubChem CID: 140611862
• Molecular Formula: C28H32F3N5O4
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
• SMILES: C[C@]1(NC2CCCCC2Nc2ncc(-c3ccc(OC(F)(F)F)cc3)o2)CCCN(c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C28H32F3N5O4/c1-27(15-4-16-35(18-27)20-9-11-21(12-10-20)36(37)38)34-24-6-3-2-5-23(24)33-26-32-17-25(39-26)19-7-13-22(14-8-19)40-28(29,30)31/h7-14,17,23-24,34H,2-6,15-16,18H2,1H3,(H,32,33)/t23?,24?,27-/m0/s1
• InChIKey: RRWYIRCOHLMDJF-CXTIUDGFSA-N
• XLogP: 6.52
• TPSA: 105.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine?

The IUPAC name of 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine (CID 140611862) is 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine.

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

The canonical SMILES for 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine is C[C@]1(NC2CCCCC2Nc2ncc(-c3ccc(OC(F)(F)F)cc3)o2)CCCN(c2ccc([N+](=O)[O-])cc2)C1.

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

The InChIKey is RRWYIRCOHLMDJF-CXTIUDGFSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-27(15-4-16-35(18-27)20-9-11-21(12-10-20)36(37)38)34-24-6-3-2-5-23(24)33-26-32-17-25(39-26)19-7-13-22(14-8-19)40-28(29,30)31/h7-14,17,23-24,34H,2-6,15-16,18H2,1H3,(H,32,33)/t23?,24?,27-/m0/s1.

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

2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine has a molecular weight of 559.59 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3S)-3-methyl-1-(4-nitrophenyl)piperidin-3-yl]-1-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 140611862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).