methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate

C23H14ClF3N2O3 — CID 137380268

IUPACmethyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C#Cc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14ClF3N2O3/c1-32-22(31)16-10-15(11-17(13-16)23(25,26)27)6-5-14-7-8-19(24)18(12-14)21(30)29-20-4-2-3-9-28-20/h2-4,7-13H,1H3,(H,28,29,30)
InChIKeyJIKLDHPSSYOYTI-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.19
Rot. Bonds3

About methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate

methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate (PubChem CID 137380268) has the molecular formula C23H14ClF3N2O3 and a molecular weight of 458.82 g/mol. Its IUPAC name is methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate
PubChem CID137380268
Molecular FormulaC23H14ClF3N2O3
Molecular Weight458.82 g/mol
Exact Mass458.06
IUPAC Namemethyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C#Cc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14ClF3N2O3/c1-32-22(31)16-10-15(11-17(13-16)23(25,26)27)6-5-14-7-8-19(24)18(12-14)21(30)29-20-4-2-3-9-28-20/h2-4,7-13H,1H3,(H,28,29,30)
InChIKeyJIKLDHPSSYOYTI-UHFFFAOYSA-N
XLogP5.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride
CID 162263386
5-bromo-2-chloro-N-pyridin-2-ylbenzamide
CID 774435
tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate
CID 137380243
5-chloro-2-methoxy-4-methyl-N-pyridin-2-ylbenzamide
CID 110762069
4-amino-5-chloro-2-methoxy-N-pyridin-2-ylbenzamide
CID 110465014
N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
CID 157074849
2-methoxy-4,5-dimethyl-N-pyridin-2-ylbenzamide
CID 110761563
2-methoxy-N-pyridin-2-ylbenzamide;trihydrochloride
CID 175760684
methyl 5-chloro-2-methoxy-4-(pyridin-2-ylcarbamoylamino)benzoate
CID 110492036
methyl 4-[[4-methoxy-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 90266337
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
2-chloro-N-pyridin-2-yl-3-(trifluoromethyl)quinoline-8-carboxamide
CID 87189922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate (CID 137380268) is methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C#Cc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate?
The InChIKey is JIKLDHPSSYOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O3/c1-32-22(31)16-10-15(11-17(13-16)23(25,26)27)6-5-14-7-8-19(24)18(12-14)21(30)29-20-4-2-3-9-28-20/h2-4,7-13H,1H3,(H,28,29,30).
What are the key properties of methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate?
methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate has a molecular weight of 458.82 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-chloro-3-(pyridin-2-ylcarbamoyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 137380268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).