3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide

C13H10ClF3N2O2 — CID 91649838

IUPAC3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide
SMILESC#CCNC(=O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-2-3-18-11(20)7-19-12(21)8-4-9(13(15,16)17)6-10(14)5-8/h1,4-6H,3,7H2,(H,18,20)(H,19,21)
InChIKeyOABPPVUMRCJXOF-UHFFFAOYSA-N
MW318.68 g/mol
LogP1.84
Rot. Bonds4

About 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 91649838) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID91649838
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide
SMILESC#CCNC(=O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10ClF3N2O2/c1-2-3-18-11(20)7-19-12(21)8-4-9(13(15,16)17)6-10(14)5-8/h1,4-6H,3,7H2,(H,18,20)(H,19,21)
InChIKeyOABPPVUMRCJXOF-UHFFFAOYSA-N
XLogP1.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)benzamide
CID 99599053
methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate
CID 129359079
3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide
CID 99632356
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 18110113
3-chloro-N-[2-[2-(1H-indol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 123771134
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 52764158
3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 86796144
N-[2-oxo-2-(prop-2-ynylamino)ethyl]-4-phenylbenzamide
CID 18156676
N-[2-(cyclobutylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 91363286
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 49396412
3-chloro-N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]-5-(trifluoromethyl)benzamide
CID 129399312
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide (CID 91649838) is 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide is C#CCNC(=O)CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OABPPVUMRCJXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-2-3-18-11(20)7-19-12(21)8-4-9(13(15,16)17)6-10(14)5-8/h1,4-6H,3,7H2,(H,18,20)(H,19,21).
What are the key properties of 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 318.68 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 91649838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).