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

C18H12F3N3O2 — CID 166405504

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

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

N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 166405504) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID166405504
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC NameN-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C18H12F3N3O2/c1-2-16(25)23-13-5-3-11(4-6-13)17(26)24-14-7-8-15(18(19,20)21)12(9-14)10-22/h2-9H,1H2,(H,23,25)(H,24,26)
InChIKeyDFRYWVHGANRSTC-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-[4-cyano-3-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405613
2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide
CID 75508610
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
4-tert-butyl-N-(3,4-dicyanophenyl)benzamide
CID 78843259
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
(E)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)but-2-enamide
CID 156842002
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide (CID 166405504) is N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(C#N)c2)cc1.
What is the InChIKey of N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is DFRYWVHGANRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c1-2-16(25)23-13-5-3-11(4-6-13)17(26)24-14-7-8-15(18(19,20)21)12(9-14)10-22/h2-9H,1H2,(H,23,25)(H,24,26).
What are the key properties of N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-cyano-4-(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-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166405504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).