N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide

C25H25F3N4O2S — CID 19889370

IUPACN-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1nc2c(C)cc(C)cc2n1Cc1ccc(-c2ccncc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O2S/c1-4-5-23-30-24-17(3)12-16(2)13-22(24)32(23)15-18-6-8-19(9-7-18)20-10-11-29-14-21(20)31-35(33,34)25(26,27)28/h6-14,31H,4-5,15H2,1-3H3
InChIKeyLWFUKLXHPCOTOM-UHFFFAOYSA-N
MW502.56 g/mol
LogP5.98
Rot. Bonds7

About N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 19889370) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID19889370
Molecular FormulaC25H25F3N4O2S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC NameN-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1nc2c(C)cc(C)cc2n1Cc1ccc(-c2ccncc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O2S/c1-4-5-23-30-24-17(3)12-16(2)13-22(24)32(23)15-18-6-8-19(9-7-18)20-10-11-29-14-21(20)31-35(33,34)25(26,27)28/h6-14,31H,4-5,15H2,1-3H3
InChIKeyLWFUKLXHPCOTOM-UHFFFAOYSA-N
XLogP5.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
CID 68723845
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 54457601
N-[3-[[4-[2-(tert-butylsulfonylamino)-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide
CID 19939732
N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 57157802
2-[4-[[6-[carbamoyl(pentyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70051522
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890
2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964858
1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
CID 59256856

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (CID 19889370) is N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide is CCCc1nc2c(C)cc(C)cc2n1Cc1ccc(-c2ccncc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LWFUKLXHPCOTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-4-5-23-30-24-17(3)12-16(2)13-22(24)32(23)15-18-6-8-19(9-7-18)20-10-11-29-14-21(20)31-35(33,34)25(26,27)28/h6-14,31H,4-5,15H2,1-3H3.
What are the key properties of N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 502.56 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]phenyl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 19889370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).