3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid

C21H17ClF4N4O3S — CID 90778534

IUPAC3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ncc(C(=O)N(c2nccs2)c2cccc(C(F)(F)F)c2F)cc1Cl
InChIInChI=1S/C21H17ClF4N4O3S/c1-11(8-16(31)32)29(2)18-14(22)9-12(10-28-18)19(33)30(20-27-6-7-34-20)15-5-3-4-13(17(15)23)21(24,25)26/h3-7,9-11H,8H2,1-2H3,(H,31,32)
InChIKeyNJEQSSOSZTXNCB-UHFFFAOYSA-N
MW516.90 g/mol
LogP5.63
Rot. Bonds7

About 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid

3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid (PubChem CID 90778534) has the molecular formula C21H17ClF4N4O3S and a molecular weight of 516.90 g/mol. Its IUPAC name is 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid
PubChem CID90778534
Molecular FormulaC21H17ClF4N4O3S
Molecular Weight516.90 g/mol
Exact Mass516.06
IUPAC Name3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ncc(C(=O)N(c2nccs2)c2cccc(C(F)(F)F)c2F)cc1Cl
InChIInChI=1S/C21H17ClF4N4O3S/c1-11(8-16(31)32)29(2)18-14(22)9-12(10-28-18)19(33)30(20-27-6-7-34-20)15-5-3-4-13(17(15)23)21(24,25)26/h3-7,9-11H,8H2,1-2H3,(H,31,32)
InChIKeyNJEQSSOSZTXNCB-UHFFFAOYSA-N
XLogP5.63
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15949822
4-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperazine-2-carboxylic acid
CID 15949825
1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 15949911
1-(3-Chloro-5-(5-fluoro-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 16659674
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911716
(R)-2-(3-chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-ylamino)propanoic acid
CID 44564570
(4R)-1-(3-chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 44565187
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-5-methylthiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911717
1-(3-Chloro-5-(5-fluoro-4-(4-fluoro-3-isobutylphenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911718
1-(3-Chloro-5-(5-fluoro-4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49797998
1-(3-Chloro-5-(5-chloro-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798018
1-(3-Chloro-5-(5-ethyl-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798019

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid?
The IUPAC name of 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid (CID 90778534) is 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid?
The canonical SMILES for 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid is CC(CC(=O)O)N(C)c1ncc(C(=O)N(c2nccs2)c2cccc(C(F)(F)F)c2F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid?
The InChIKey is NJEQSSOSZTXNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3S/c1-11(8-16(31)32)29(2)18-14(22)9-12(10-28-18)19(33)30(20-27-6-7-34-20)15-5-3-4-13(17(15)23)21(24,25)26/h3-7,9-11H,8H2,1-2H3,(H,31,32).
What are the key properties of 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid?
3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid has a molecular weight of 516.90 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]butanoic acid is sourced from PubChem (CID 90778534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).