(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid

C17H16F3N3O3 — CID 124577082

IUPAC(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-8-10-23(21-14)12-6-4-11(5-7-12)15(24)22-9-2-1-3-13(22)16(25)26/h4-8,10,13H,1-3,9H2,(H,25,26)/t13-/m0/s1
InChIKeyKXORQIHAZJVXMA-ZDUSSCGKSA-N
MW367.33 g/mol
LogP2.97
Rot. Bonds3

About (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid

(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 124577082) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
PubChem CID124577082
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-8-10-23(21-14)12-6-4-11(5-7-12)15(24)22-9-2-1-3-13(22)16(25)26/h4-8,10,13H,1-3,9H2,(H,25,26)/t13-/m0/s1
InChIKeyKXORQIHAZJVXMA-ZDUSSCGKSA-N
XLogP2.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
CID 119175959
1-(1-phenylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 119175836
(2R)-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78920096
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
(2R)-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 51663819
7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one
CID 86839937
(2R)-1-(1-phenylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921319
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137791
[2-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 119437375
3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
CID 119256662
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid (CID 124577082) is (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is KXORQIHAZJVXMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)14-8-10-23(21-14)12-6-4-11(5-7-12)15(24)22-9-2-1-3-13(22)16(25)26/h4-8,10,13H,1-3,9H2,(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid?
(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 124577082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).