(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

C23H25F4N3O3 — CID 134607361

IUPAC(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](c2ccc(F)cc2)[C@H](NC(=O)c2ncccc2C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C23H25F4N3O3/c1-22(2,3)19-17(13-6-8-14(24)9-7-13)16(10-12-30(19)21(32)33)29-20(31)18-15(23(25,26)27)5-4-11-28-18/h4-9,11,16-17,19H,10,12H2,1-3H3,(H,29,31)(H,32,33)/t16-,17+,19?/m1/s1
InChIKeyAMFPKSGGMDSUKK-FQZXCLDYSA-N
MW467.46 g/mol
LogP4.92
Rot. Bonds3

About (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 134607361) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID134607361
Molecular FormulaC23H25F4N3O3
Molecular Weight467.46 g/mol
Exact Mass467.18
IUPAC Name(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](c2ccc(F)cc2)[C@H](NC(=O)c2ncccc2C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C23H25F4N3O3/c1-22(2,3)19-17(13-6-8-14(24)9-7-13)16(10-12-30(19)21(32)33)29-20(31)18-15(23(25,26)27)5-4-11-28-18/h4-9,11,16-17,19H,10,12H2,1-3H3,(H,29,31)(H,32,33)/t16-,17+,19?/m1/s1
InChIKeyAMFPKSGGMDSUKK-FQZXCLDYSA-N
XLogP4.92
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 134607361) is (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1[C@@H](c2ccc(F)cc2)[C@H](NC(=O)c2ncccc2C(F)(F)F)CCN1C(=O)O.
What is the InChIKey of (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is AMFPKSGGMDSUKK-FQZXCLDYSA-N. The full InChI is InChI=1S/C23H25F4N3O3/c1-22(2,3)19-17(13-6-8-14(24)9-7-13)16(10-12-30(19)21(32)33)29-20(31)18-15(23(25,26)27)5-4-11-28-18/h4-9,11,16-17,19H,10,12H2,1-3H3,(H,29,31)(H,32,33)/t16-,17+,19?/m1/s1.
What are the key properties of (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 467.46 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-tert-butyl-3-(4-fluorophenyl)-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 134607361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).