2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide

C29H22F3N3O2 — CID 151753400

IUPAC2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide
SMILESNC(=O)c1c(-c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H22F3N3O2/c30-29(31,32)21-15-13-20(14-16-21)23-5-3-4-22(27(23)28(34)37)19-11-8-18(9-12-19)10-17-26(36)35-25-7-2-1-6-24(25)33/h1-17H,33H2,(H2,34,37)(H,35,36)/b17-10+
InChIKeyRPAOWNFEFVXUHP-LICLKQGHSA-N
MW501.51 g/mol
LogP6.37
Rot. Bonds6

About 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide

2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 151753400) has the molecular formula C29H22F3N3O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID151753400
Molecular FormulaC29H22F3N3O2
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide
SMILESNC(=O)c1c(-c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H22F3N3O2/c30-29(31,32)21-15-13-20(14-16-21)23-5-3-4-22(27(23)28(34)37)19-11-8-18(9-12-19)10-17-26(36)35-25-7-2-1-6-24(25)33/h1-17H,33H2,(H2,34,37)(H,35,36)/b17-10+
InChIKeyRPAOWNFEFVXUHP-LICLKQGHSA-N
XLogP6.37
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 68508278
4-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-1-benzyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 59454265
N-(2-aminophenyl)-3-[4-[1-(2-hydroxyethylamino)-2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenyl]prop-2-enamide
CID 68511102
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
2-chloro-6-[4-(trifluoromethyl)phenyl]benzamide
CID 134626188
(E)-N-(2,6-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26894403
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
N-[4-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]phenyl]benzamide
CID 73388672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide (CID 151753400) is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide is NC(=O)c1c(-c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RPAOWNFEFVXUHP-LICLKQGHSA-N. The full InChI is InChI=1S/C29H22F3N3O2/c30-29(31,32)21-15-13-20(14-16-21)23-5-3-4-22(27(23)28(34)37)19-11-8-18(9-12-19)10-17-26(36)35-25-7-2-1-6-24(25)33/h1-17H,33H2,(H2,34,37)(H,35,36)/b17-10+.
What are the key properties of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide?
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 501.51 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-6-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 151753400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).