[2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

C26H30Cl2F2N4O2 — CID 145206330

IUPAC[2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(C)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C26H30Cl2F2N4O2/c1-16-13-17(26(2,29)30)14-21-24(16)31-22(32(21)3)15-19-20(27)6-5-18(23(19)28)25(35)34-9-7-33(8-10-34)11-12-36-4/h5-6,13-14H,7-12,15H2,1-4H3
InChIKeyMLCGOFKFHFIGOX-UHFFFAOYSA-N
MW539.45 g/mol
LogP5.30
Rot. Bonds7

About [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

[2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 145206330) has the molecular formula C26H30Cl2F2N4O2 and a molecular weight of 539.45 g/mol. Its IUPAC name is [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
PubChem CID145206330
Molecular FormulaC26H30Cl2F2N4O2
Molecular Weight539.45 g/mol
Exact Mass538.17
IUPAC Name[2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(C)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C26H30Cl2F2N4O2/c1-16-13-17(26(2,29)30)14-21-24(16)31-22(32(21)3)15-19-20(27)6-5-18(23(19)28)25(35)34-9-7-33(8-10-34)11-12-36-4/h5-6,13-14H,7-12,15H2,1-4H3
InChIKeyMLCGOFKFHFIGOX-UHFFFAOYSA-N
XLogP5.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide
CID 1121185
2-(2,6-Dichloro-phenylamino)-1,7-dimethyl-6-(3-morpholin-4-yl-propyl)-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 10864012
2-(2,6-Dichlorophenylamino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-1,8-dihydro-imidazo[4,5-h]isoquinoline-9-one
CID 10885591
(6-chloro-1-methyl-1H-indol-5-yl)(3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)methanone
CID 44426970
2-(2,6-Dichloro-phenylamino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxo-propyl)-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 11730954
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 16030085
[3-(4-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 49785284
7-[(2,4-Dichlorophenyl)carbonyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 49785458
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56837365
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-morpholin-4-yl-N-(2,2,3,3,3-pentafluoropropyl)benzimidazole-5-carboxamide
CID 57524462
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-(2,2-difluoroethyl)-6-morpholin-4-yl-N-(2,2,3,3,3-pentafluoropropyl)benzimidazole-5-carboxamide
CID 57524630
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 73330523

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 145206330) is [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(C)(F)F)cc4n3C)c2Cl)CC1.
What is the InChIKey of [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is MLCGOFKFHFIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F2N4O2/c1-16-13-17(26(2,29)30)14-21-24(16)31-22(32(21)3)15-19-20(27)6-5-18(23(19)28)25(35)34-9-7-33(8-10-34)11-12-36-4/h5-6,13-14H,7-12,15H2,1-4H3.
What are the key properties of [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 539.45 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[6-(1,1-difluoroethyl)-1,4-dimethylbenzimidazol-2-yl]methyl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 145206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).