tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate

C25H27ClF4N2O3 — CID 91390539

IUPACtert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClF4N2O3/c1-24(2,3)35-23(34)32-12-11-21(18(14-32)15-5-8-17(26)9-6-15)31(4)22(33)16-7-10-20(27)19(13-16)25(28,29)30/h5-10,13,18,21H,11-12,14H2,1-4H3/t18-,21+/m0/s1
InChIKeyQUALHLPBZAQJQP-GHTZIAJQSA-N
MW514.95 g/mol
LogP6.36
Rot. Bonds3

About tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate (PubChem CID 91390539) has the molecular formula C25H27ClF4N2O3 and a molecular weight of 514.95 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
PubChem CID91390539
Molecular FormulaC25H27ClF4N2O3
Molecular Weight514.95 g/mol
Exact Mass514.16
IUPAC Nametert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClF4N2O3/c1-24(2,3)35-23(34)32-12-11-21(18(14-32)15-5-8-17(26)9-6-15)31(4)22(33)16-7-10-20(27)19(13-16)25(28,29)30/h5-10,13,18,21H,11-12,14H2,1-4H3/t18-,21+/m0/s1
InChIKeyQUALHLPBZAQJQP-GHTZIAJQSA-N
XLogP6.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate (CID 91390539) is tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate is CN(C(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate?
The InChIKey is QUALHLPBZAQJQP-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H27ClF4N2O3/c1-24(2,3)35-23(34)32-12-11-21(18(14-32)15-5-8-17(26)9-6-15)31(4)22(33)16-7-10-20(27)19(13-16)25(28,29)30/h5-10,13,18,21H,11-12,14H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 514.95 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91390539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).