tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate

C23H31BrF2N4O5 — CID 176621426

About tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate (PubChem CID 176621426) has the molecular formula C23H31BrF2N4O5 and a molecular weight of 561.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
• PubChem CID: 176621426
• Molecular Formula: C23H31BrF2N4O5
• Molecular Weight: 561.42 g/mol
• Exact Mass: 560.14
• IUPAC Name: tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC1Nc1c(C(=O)N2CCC(F)(F)CC2)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H31BrF2N4O5/c1-22(2,3)35-21(32)28-17-7-5-4-6-16(17)27-19-15(12-14(24)13-18(19)30(33)34)20(31)29-10-8-23(25,26)9-11-29/h12-13,16-17,27H,4-11H2,1-3H3,(H,28,32)/t16?,17-/m0/s1
• InChIKey: PRWVNWWQVGCVNF-DJNXLDHESA-N
• XLogP: 5.48
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate (CID 176621426) is tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC1Nc1c(C(=O)N2CCC(F)(F)CC2)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate?

The InChIKey is PRWVNWWQVGCVNF-DJNXLDHESA-N. The full InChI is InChI=1S/C23H31BrF2N4O5/c1-22(2,3)35-21(32)28-17-7-5-4-6-16(17)27-19-15(12-14(24)13-18(19)30(33)34)20(31)29-10-8-23(25,26)9-11-29/h12-13,16-17,27H,4-11H2,1-3H3,(H,28,32)/t16?,17-/m0/s1.

What are the key properties of tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate?

tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate has a molecular weight of 561.42 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate is sourced from PubChem (CID 176621426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).