4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

C25H21F4N3O2 — CID 162546897

IUPAC4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCc2ccccc2C(F)(F)F)c1OC
InChIInChI=1S/C25H21F4N3O2/c1-34-23-18(24(33)32-14-16-4-2-3-5-19(16)25(27,28)29)11-13-21(31)22(23)20(30)12-8-15-6-9-17(26)10-7-15/h2-13,30H,14,31H2,1H3,(H,32,33)/b12-8+,30-20+
InChIKeyCWOOASAODQVCLN-OFHUSAMISA-N
MW471.45 g/mol
LogP5.45
Rot. Bonds7

About 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 162546897) has the molecular formula C25H21F4N3O2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID162546897
Molecular FormulaC25H21F4N3O2
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCc2ccccc2C(F)(F)F)c1OC
InChIInChI=1S/C25H21F4N3O2/c1-34-23-18(24(33)32-14-16-4-2-3-5-19(16)25(27,28)29)11-13-21(31)22(23)20(30)12-8-15-6-9-17(26)10-7-15/h2-13,30H,14,31H2,1H3,(H,32,33)/b12-8+,30-20+
InChIKeyCWOOASAODQVCLN-OFHUSAMISA-N
XLogP5.45
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
CID 142836025
[(E)-1-[6-amino-2-methoxy-3-(prop-2-enylcarbamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enylidene]azanium
CID 142836499
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(2,4,6-trimethoxyphenyl)methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]-2H-indazole-5-carboxamide
CID 161406016
4-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 126520228
(E)-3-(4-fluorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047167

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 162546897) is 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is [H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=O)NCc2ccccc2C(F)(F)F)c1OC.
What is the InChIKey of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is CWOOASAODQVCLN-OFHUSAMISA-N. The full InChI is InChI=1S/C25H21F4N3O2/c1-34-23-18(24(33)32-14-16-4-2-3-5-19(16)25(27,28)29)11-13-21(31)22(23)20(30)12-8-15-6-9-17(26)10-7-15/h2-13,30H,14,31H2,1H3,(H,32,33)/b12-8+,30-20+.
What are the key properties of 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 471.45 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 162546897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).