1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid

C17H16F3N3O3S — CID 122074673

IUPAC1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)12-3-1-2-11(8-12)13-9-27-15(21-13)22-16(26)23-6-4-10(5-7-23)14(24)25/h1-3,8-10H,4-7H2,(H,24,25)(H,21,22,26)
InChIKeyOXGVTIJHXAAAJG-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.16
Rot. Bonds3

About 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid

1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122074673) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122074673
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)12-3-1-2-11(8-12)13-9-27-15(21-13)22-16(26)23-6-4-10(5-7-23)14(24)25/h1-3,8-10H,4-7H2,(H,24,25)(H,21,22,26)
InChIKeyOXGVTIJHXAAAJG-UHFFFAOYSA-N
XLogP4.16
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 119708085
2-amino-5-piperidin-1-yl-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 86705207
N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 47061239
1-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122084742
2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55829629
1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000277
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-amino-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119708092
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55585663
4-methoxy-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide
CID 47045100
N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 25052545
3-bromo-5-chloro-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 146094788

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid (CID 122074673) is 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CC1.
What is the InChIKey of 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is OXGVTIJHXAAAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c18-17(19,20)12-3-1-2-11(8-12)13-9-27-15(21-13)22-16(26)23-6-4-10(5-7-23)14(24)25/h1-3,8-10H,4-7H2,(H,24,25)(H,21,22,26).
What are the key properties of 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?
1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 399.39 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122074673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).