tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate

C31H33Cl3N4O4 — CID 68932315

About tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate

tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate (PubChem CID 68932315) has the molecular formula C31H33Cl3N4O4 and a molecular weight of 631.99 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate
• PubChem CID: 68932315
• Molecular Formula: C31H33Cl3N4O4
• Molecular Weight: 631.99 g/mol
• Exact Mass: 630.16
• IUPAC Name: tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate
• SMILES: CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)c2ccccc2NNC(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H33Cl3N4O4/c1-31(2,3)42-30(41)36-35-26-8-6-5-7-22(26)29(40)38-16-15-27(23(18-38)20-11-14-24(33)25(34)17-20)37(4)28(39)19-9-12-21(32)13-10-19/h5-14,17,23,27,35H,15-16,18H2,1-4H3,(H,36,41)/t23-,27+/m0/s1
• InChIKey: KEFBQKWMBAXBMN-WNCULLNHSA-N
• XLogP: 7.27
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.99
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate?

The IUPAC name of tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate (CID 68932315) is tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate is CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN(C(=O)c2ccccc2NNC(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate?

The InChIKey is KEFBQKWMBAXBMN-WNCULLNHSA-N. The full InChI is InChI=1S/C31H33Cl3N4O4/c1-31(2,3)42-30(41)36-35-26-8-6-5-7-22(26)29(40)38-16-15-27(23(18-38)20-11-14-24(33)25(34)17-20)37(4)28(39)19-9-12-21(32)13-10-19/h5-14,17,23,27,35H,15-16,18H2,1-4H3,(H,36,41)/t23-,27+/m0/s1.

What are the key properties of tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate?

tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate has a molecular weight of 631.99 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]anilino]carbamate is sourced from PubChem (CID 68932315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).