3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide

C14H13ClF3N3O2 — CID 49279774

IUPAC3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3O2/c1-2-6-19-12(22)5-7-20-13(23)21-11-4-3-9(15)8-10(11)14(16,17)18/h1,3-4,8H,5-7H2,(H,19,22)(H2,20,21,23)
InChIKeyZBBDTHASEKOTOR-UHFFFAOYSA-N
MW347.72 g/mol
LogP2.62
Rot. Bonds5

About 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide

3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide (PubChem CID 49279774) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
PubChem CID49279774
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Name3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H13ClF3N3O2/c1-2-6-19-12(22)5-7-20-13(23)21-11-4-3-9(15)8-10(11)14(16,17)18/h1,3-4,8H,5-7H2,(H,19,22)(H2,20,21,23)
InChIKeyZBBDTHASEKOTOR-UHFFFAOYSA-N
XLogP2.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-[2-(2-chlorophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108900378
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea
CID 118765522
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012899
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,4-difluoroanilino)propanamide
CID 109042579
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(dipropylamino)propanamide
CID 109033185
2-[4-chloro-2-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109009727

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide (CID 49279774) is 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide is C#CCNC(=O)CCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide?
The InChIKey is ZBBDTHASEKOTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2/c1-2-6-19-12(22)5-7-20-13(23)21-11-4-3-9(15)8-10(11)14(16,17)18/h1,3-4,8H,5-7H2,(H,19,22)(H2,20,21,23).
What are the key properties of 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide?
3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide has a molecular weight of 347.72 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 49279774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).