(3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C32H34ClF4N3O4 — CID 67232290

IUPAC(3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)N(C)[C@@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H34ClF4N3O4/c1-31(2,3)28-27(20-8-13-23(34)14-9-20)24(16-17-40(28)30(42)43)38(4)29(41)39(5)25-18-21(19-6-11-22(33)12-7-19)10-15-26(25)44-32(35,36)37/h6-15,18,24,27-28H,16-17H2,1-5H3,(H,42,43)/t24-,27-,28?/m1/s1
InChIKeyGGAJNUAEYWYHBN-GJSYQGSMSA-N
MW636.09 g/mol
LogP8.48
Rot. Bonds5

About (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

(3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67232290) has the molecular formula C32H34ClF4N3O4 and a molecular weight of 636.09 g/mol. Its IUPAC name is (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67232290
Molecular FormulaC32H34ClF4N3O4
Molecular Weight636.09 g/mol
Exact Mass635.22
IUPAC Name(3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)N(C)[C@@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H34ClF4N3O4/c1-31(2,3)28-27(20-8-13-23(34)14-9-20)24(16-17-40(28)30(42)43)38(4)29(41)39(5)25-18-21(19-6-11-22(33)12-7-19)10-15-26(25)44-32(35,36)37/h6-15,18,24,27-28H,16-17H2,1-5H3,(H,42,43)/t24-,27-,28?/m1/s1
InChIKeyGGAJNUAEYWYHBN-GJSYQGSMSA-N
XLogP8.48
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67232290) is (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is CN(C(=O)N(C)[C@@H]1CCN(C(=O)O)C(C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F.
What is the InChIKey of (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is GGAJNUAEYWYHBN-GJSYQGSMSA-N. The full InChI is InChI=1S/C32H34ClF4N3O4/c1-31(2,3)28-27(20-8-13-23(34)14-9-20)24(16-17-40(28)30(42)43)38(4)29(41)39(5)25-18-21(19-6-11-22(33)12-7-19)10-15-26(25)44-32(35,36)37/h6-15,18,24,27-28H,16-17H2,1-5H3,(H,42,43)/t24-,27-,28?/m1/s1.
What are the key properties of (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
(3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 636.09 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-tert-butyl-4-[[[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67232290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).