1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C22H17ClF4N4O4S — CID 15950162

IUPAC1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C22H17ClF4N4O4S/c23-14-8-12(9-28-18(14)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-15(10-36-21)13-2-1-3-16(17(13)24)35-22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32)
InChIKeyYBCKTXUMLXROAS-UHFFFAOYSA-N
MW544.91 g/mol
LogP5.45
Rot. Bonds6

About 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 15950162) has the molecular formula C22H17ClF4N4O4S and a molecular weight of 544.91 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID15950162
Molecular FormulaC22H17ClF4N4O4S
Molecular Weight544.91 g/mol
Exact Mass544.06
IUPAC Name1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C22H17ClF4N4O4S/c23-14-8-12(9-28-18(14)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-15(10-36-21)13-2-1-3-16(17(13)24)35-22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32)
InChIKeyYBCKTXUMLXROAS-UHFFFAOYSA-N
XLogP5.45
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide
CID 15950163
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
CID 87861238
(3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 87861258
4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 87861193
(3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 87862247
(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid
CID 87861191
ethyl 1-[3-chloro-5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 15949270
(E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119373
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 24525425
1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 11204009
1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 175665467
(E)-3-[2,6-difluoro-4-[[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 23119444

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 15950162) is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is YBCKTXUMLXROAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O4S/c23-14-8-12(9-28-18(14)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-15(10-36-21)13-2-1-3-16(17(13)24)35-22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32).
What are the key properties of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 544.91 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 15950162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).