4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid

C14H13ClF3N3O2S — CID 46926734

IUPAC4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid
SMILESCc1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1CCCC(=O)O
InChIInChI=1S/C14H13ClF3N3O2S/c1-8-6-20-13(21(8)4-2-3-11(22)23)24-12-10(15)5-9(7-19-12)14(16,17)18/h5-7H,2-4H2,1H3,(H,22,23)
InChIKeyNYKOKKFZZOPZCY-UHFFFAOYSA-N
MW379.79 g/mol
LogP4.27
Rot. Bonds6

About 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid (PubChem CID 46926734) has the molecular formula C14H13ClF3N3O2S and a molecular weight of 379.79 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid
PubChem CID46926734
Molecular FormulaC14H13ClF3N3O2S
Molecular Weight379.79 g/mol
Exact Mass379.04
IUPAC Name4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid
SMILESCc1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1CCCC(=O)O
InChIInChI=1S/C14H13ClF3N3O2S/c1-8-6-20-13(21(8)4-2-3-11(22)23)24-12-10(15)5-9(7-19-12)14(16,17)18/h5-7H,2-4H2,1H3,(H,22,23)
InChIKeyNYKOKKFZZOPZCY-UHFFFAOYSA-N
XLogP4.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide
CID 139948568
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea
CID 2767108
3-chloro-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)pyridine
CID 55465351
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 81231058
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-methylindole-3-carboxylic acid
CID 46910672
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide
CID 5100583
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
CID 133277092
3-chloro-2-(1-phenylimidazol-2-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 1474303
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
3-chloro-2-(1-phenyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
CID 2460313

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid (CID 46926734) is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid is Cc1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1CCCC(=O)O.
What is the InChIKey of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid?
The InChIKey is NYKOKKFZZOPZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2S/c1-8-6-20-13(21(8)4-2-3-11(22)23)24-12-10(15)5-9(7-19-12)14(16,17)18/h5-7H,2-4H2,1H3,(H,22,23).
What are the key properties of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid?
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid has a molecular weight of 379.79 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid is sourced from PubChem (CID 46926734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).