(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

C17H15F3N2O3S — CID 99623059

IUPAC(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)12-5-1-3-10(7-12)14-21-13(9-26-14)15(23)22-6-2-4-11(8-22)16(24)25/h1,3,5,7,9,11H,2,4,6,8H2,(H,24,25)/t11-/m1/s1
InChIKeyDTNWUGWNOZYIQS-LLVKDONJSA-N
MW384.38 g/mol
LogP3.77
Rot. Bonds3

About (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 99623059) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID99623059
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)12-5-1-3-10(7-12)14-21-13(9-26-14)15(23)22-6-2-4-11(8-22)16(24)25/h1,3,5,7,9,11H,2,4,6,8H2,(H,24,25)/t11-/m1/s1
InChIKeyDTNWUGWNOZYIQS-LLVKDONJSA-N
XLogP3.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 40856160
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775
1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 166201112
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490
(3R)-N-cyclopropyl-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
CID 94352886
1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167150
(2-phenyl-1,3-thiazol-4-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 18115382
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 60600926

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 99623059) is (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is DTNWUGWNOZYIQS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c18-17(19,20)12-5-1-3-10(7-12)14-21-13(9-26-14)15(23)22-6-2-4-11(8-22)16(24)25/h1,3,5,7,9,11H,2,4,6,8H2,(H,24,25)/t11-/m1/s1.
What are the key properties of (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99623059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).