3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide

C17H13F4N3O2 — CID 123142884

IUPAC3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C17H13F4N3O2/c18-13-7-4-11(17(19,20)21)9-14(13)24-16(26)23-12-5-1-10(2-6-12)3-8-15(22)25/h1-9H,(H2,22,25)(H2,23,24,26)
InChIKeyWERBOMWQBLUEMC-UHFFFAOYSA-N
MW367.30 g/mol
LogP3.99
Rot. Bonds4

About 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide

3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 123142884) has the molecular formula C17H13F4N3O2 and a molecular weight of 367.30 g/mol. Its IUPAC name is 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID123142884
Molecular FormulaC17H13F4N3O2
Molecular Weight367.30 g/mol
Exact Mass367.09
IUPAC Name3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C17H13F4N3O2/c18-13-7-4-11(17(19,20)21)9-14(13)24-16(26)23-12-5-1-10(2-6-12)3-8-15(22)25/h1-9H,(H2,22,25)(H2,23,24,26)
InChIKeyWERBOMWQBLUEMC-UHFFFAOYSA-N
XLogP3.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
2-fluoro-N-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
CID 121264642
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71496036
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
5-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methylimidazole-4-carboxamide
CID 11532179
1-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57339941
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide
CID 141148204

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide (CID 123142884) is 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide is NC(=O)C=Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is WERBOMWQBLUEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2/c18-13-7-4-11(17(19,20)21)9-14(13)24-16(26)23-12-5-1-10(2-6-12)3-8-15(22)25/h1-9H,(H2,22,25)(H2,23,24,26).
What are the key properties of 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide?
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 367.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 123142884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).