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

C27H29F4N5O4 — CID 140611920

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

2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 140611920) has the molecular formula C27H29F4N5O4 and a molecular weight of 563.55 g/mol. Its IUPAC name is 2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine
• PubChem CID: 140611920
• Molecular Formula: C27H29F4N5O4
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.22
• IUPAC Name: 2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine
• SMILES: O=[N+]([O-])c1ccc(N2CCC[C@H](NC3CCCCC3Nc3ncc(-c4ccc(OC(F)(F)F)c(F)c4)o3)C2)cc1
• InChI: InChI=1S/C27H29F4N5O4/c28-21-14-17(7-12-24(21)40-27(29,30)31)25-15-32-26(39-25)34-23-6-2-1-5-22(23)33-18-4-3-13-35(16-18)19-8-10-20(11-9-19)36(37)38/h7-12,14-15,18,22-23,33H,1-6,13,16H2,(H,32,34)/t18-,22?,23?/m0/s1
• InChIKey: VIWYDNQNGCBXMT-NWLLBJEDSA-N
• XLogP: 6.27
• 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	563.55
LogP ≤ 5	6.27
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-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine?

The IUPAC name of 2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine (CID 140611920) is 2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine.

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

The canonical SMILES for 2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine is O=[N+]([O-])c1ccc(N2CCC[C@H](NC3CCCCC3Nc3ncc(-c4ccc(OC(F)(F)F)c(F)c4)o3)C2)cc1.

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

The InChIKey is VIWYDNQNGCBXMT-NWLLBJEDSA-N. The full InChI is InChI=1S/C27H29F4N5O4/c28-21-14-17(7-12-24(21)40-27(29,30)31)25-15-32-26(39-25)34-23-6-2-1-5-22(23)33-18-4-3-13-35(16-18)19-8-10-20(11-9-19)36(37)38/h7-12,14-15,18,22-23,33H,1-6,13,16H2,(H,32,34)/t18-,22?,23?/m0/s1.

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

2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 563.55 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 140611920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).