1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride

C22H19ClF3N3O — CID 171925994

IUPAC1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride
SMILESCl.Nc1ccc(Cn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H18F3N3O.ClH/c23-22(24,25)17-9-5-15(6-10-17)13-27-19-3-1-2-4-20(19)28(21(27)29)14-16-7-11-18(26)12-8-16;/h1-12H,13-14,26H2;1H
InChIKeyLKHPFCPWAZZENC-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.92
Rot. Bonds4

About 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride

1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride (PubChem CID 171925994) has the molecular formula C22H19ClF3N3O and a molecular weight of 433.86 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride
PubChem CID171925994
Molecular FormulaC22H19ClF3N3O
Molecular Weight433.86 g/mol
Exact Mass433.12
IUPAC Name1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride
SMILESCl.Nc1ccc(Cn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H18F3N3O.ClH/c23-22(24,25)17-9-5-15(6-10-17)13-27-19-3-1-2-4-20(19)28(21(27)29)14-16-7-11-18(26)12-8-16;/h1-12H,13-14,26H2;1H
InChIKeyLKHPFCPWAZZENC-UHFFFAOYSA-N
XLogP4.92
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
CID 67991536
N-[4-[[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]methyl]phenyl]methanesulfonamide
CID 69107790
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 2744505
3-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569438
N-(2-aminophenyl)-4-[[3-methyl-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 59127375
9-[[4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-3-amine
CID 102259553
5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 87063251
1-benzyl-3-ethylbenzimidazol-2-one
CID 22558159
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one
CID 142914206
molecular iodine;4-(trifluoromethyl)aniline
CID 158841642
1-[(4-phenylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-amine
CID 19390948

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride (CID 171925994) is 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride is Cl.Nc1ccc(Cn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride?
The InChIKey is LKHPFCPWAZZENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O.ClH/c23-22(24,25)17-9-5-15(6-10-17)13-27-19-3-1-2-4-20(19)28(21(27)29)14-16-7-11-18(26)12-8-16;/h1-12H,13-14,26H2;1H.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride?
1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride has a molecular weight of 433.86 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 171925994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).