N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide

C18H12F3N3O2 — CID 166405613

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F3N3O2/c1-2-16(25)23-13-6-3-11(4-7-13)17(26)24-14-8-5-12(10-22)15(9-14)18(19,20)21/h2-9H,1H2,(H,23,25)(H,24,26)
InChIKeyVFVHIYWTSWVLHV-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.95
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 166405613) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID166405613
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F3N3O2/c1-2-16(25)23-13-6-3-11(4-7-13)17(26)24-14-8-5-12(10-22)15(9-14)18(19,20)21/h2-9H,1H2,(H,23,25)(H,24,26)
InChIKeyVFVHIYWTSWVLHV-UHFFFAOYSA-N
XLogP3.95
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405504
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
CID 156842002
N-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 65483586
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 139824599
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide (CID 166405613) is N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is VFVHIYWTSWVLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c1-2-16(25)23-13-6-3-11(4-7-13)17(26)24-14-8-5-12(10-22)15(9-14)18(19,20)21/h2-9H,1H2,(H,23,25)(H,24,26).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 359.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166405613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).