4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide

C18H14F3N3O2 — CID 90553418

IUPAC4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)14-5-1-2-6-15(14)24-17(26)23-11-3-4-12-7-9-13(10-8-12)16(22)25/h1-2,5-10H,11H2,(H2,22,25)(H2,23,24,26)
InChIKeyAEFIYRSQIZSFSQ-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.98
Rot. Bonds3

About 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide

4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide (PubChem CID 90553418) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
PubChem CID90553418
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)14-5-1-2-6-15(14)24-17(26)23-11-3-4-12-7-9-13(10-8-12)16(22)25/h1-2,5-10H,11H2,(H2,22,25)(H2,23,24,26)
InChIKeyAEFIYRSQIZSFSQ-UHFFFAOYSA-N
XLogP2.98
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553410
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide (CID 90553418) is 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
The InChIKey is AEFIYRSQIZSFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c19-18(20,21)14-5-1-2-6-15(14)24-17(26)23-11-3-4-12-7-9-13(10-8-12)16(22)25/h1-2,5-10H,11H2,(H2,22,25)(H2,23,24,26).
What are the key properties of 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide has a molecular weight of 361.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90553418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).