N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide

C21H21F3N4O — CID 67487509

IUPACN-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
SMILESCN(C)CCNC(=O)C=Cc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12
InChIInChI=1S/C21H21F3N4O/c1-27(2)11-10-25-19(29)9-8-15-12-16(21(22,23)24)13-18-20(15)28(14-26-18)17-6-4-3-5-7-17/h3-9,12-14H,10-11H2,1-2H3,(H,25,29)
InChIKeyFSMXJVSOCLECIS-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.74
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide

N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide (PubChem CID 67487509) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
PubChem CID67487509
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
SMILESCN(C)CCNC(=O)C=Cc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12
InChIInChI=1S/C21H21F3N4O/c1-27(2)11-10-25-19(29)9-8-15-12-16(21(22,23)24)13-18-20(15)28(14-26-18)17-6-4-3-5-7-17/h3-9,12-14H,10-11H2,1-2H3,(H,25,29)
InChIKeyFSMXJVSOCLECIS-UHFFFAOYSA-N
XLogP3.74
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-cyanoethyl)-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
CID 68681675
(Z)-N,N-diethyl-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
CID 11383636
(Z)-N-[(1-methylpiperidin-4-yl)methyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide
CID 11224517
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
7-[3-(1-methoxyethyl)phenyl]-1-phenyl-5-(trifluoromethyl)benzimidazole
CID 11338440
N-[2-(dimethylamino)ethyl]-7-(trifluoromethyl)acridine-4-carboxamide
CID 11792926
6-[2-(dimethylamino)ethyl-methylamino]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 139668197
N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide (CID 67487509) is N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide is CN(C)CCNC(=O)C=Cc1cc(C(F)(F)F)cc2ncn(-c3ccccc3)c12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
The InChIKey is FSMXJVSOCLECIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-27(2)11-10-25-19(29)9-8-15-12-16(21(22,23)24)13-18-20(15)28(14-26-18)17-6-4-3-5-7-17/h3-9,12-14H,10-11H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide?
N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide has a molecular weight of 402.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]prop-2-enamide is sourced from PubChem (CID 67487509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).