tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate

C28H33ClF3N3O3 — CID 139382847

About tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 139382847) has the molecular formula C28H33ClF3N3O3 and a molecular weight of 552.04 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 139382847
• Molecular Formula: C28H33ClF3N3O3
• Molecular Weight: 552.04 g/mol
• Exact Mass: 551.22
• IUPAC Name: tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H33ClF3N3O3/c1-27(2,3)38-26(37)35-14-5-4-8-23(35)25(36)33-21-15-19-7-6-13-34(24(19)22(29)16-21)17-18-9-11-20(12-10-18)28(30,31)32/h9-12,15-16,23H,4-8,13-14,17H2,1-3H3,(H,33,36)/t23-/m1/s1
• InChIKey: UTKYOHWLFNBSOQ-HSZRJFAPSA-N
• XLogP: 7.04
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.04
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate (CID 139382847) is tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is UTKYOHWLFNBSOQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33ClF3N3O3/c1-27(2,3)38-26(37)35-14-5-4-8-23(35)25(36)33-21-15-19-7-6-13-34(24(19)22(29)16-21)17-18-9-11-20(12-10-18)28(30,31)32/h9-12,15-16,23H,4-8,13-14,17H2,1-3H3,(H,33,36)/t23-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 552.04 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 139382847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).