(E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H15F3N2O — CID 142003587

IUPAC(E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILES[H]/N=C/c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C21H15F3N2O/c22-21(23,24)16-5-3-4-14(12-16)8-11-20(27)26-19-10-9-15(13-25)17-6-1-2-7-18(17)19/h1-13,25H,(H,26,27)/b11-8+,25-13+
InChIKeySMFASIJRQJXFNK-KHPHFDLQSA-N
MW368.36 g/mol
LogP5.51
Rot. Bonds4

About (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 142003587) has the molecular formula C21H15F3N2O and a molecular weight of 368.36 g/mol. Its IUPAC name is (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID142003587
Molecular FormulaC21H15F3N2O
Molecular Weight368.36 g/mol
Exact Mass368.11
IUPAC Name(E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILES[H]/N=C/c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C21H15F3N2O/c22-21(23,24)16-5-3-4-14(12-16)8-11-20(27)26-19-10-9-15(13-25)17-6-1-2-7-18(17)19/h1-13,25H,(H,26,27)/b11-8+,25-13+
InChIKeySMFASIJRQJXFNK-KHPHFDLQSA-N
XLogP5.51
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.36
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
N-(2-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 874967
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 16552812
(E)-N-(2,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808993
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55642515
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012
4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54192223
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 142003587) is (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is [H]/N=C/c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SMFASIJRQJXFNK-KHPHFDLQSA-N. The full InChI is InChI=1S/C21H15F3N2O/c22-21(23,24)16-5-3-4-14(12-16)8-11-20(27)26-19-10-9-15(13-25)17-6-1-2-7-18(17)19/h1-13,25H,(H,26,27)/b11-8+,25-13+.
What are the key properties of (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 368.36 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methanimidoylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 142003587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).