2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C27H27Cl2F5N4O4 — CID 149427462

IUPAC2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C3(C)CCCO3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C27H27Cl2F5N4O4/c1-26(6-3-7-42-26)25(40)35-11-14-4-5-17(28)15(23(14)29)9-22-37-18-8-16(24(39)36-13-27(32,33)34)20(41-12-21(30)31)10-19(18)38(22)2/h4-5,8,10,21H,3,6-7,9,11-13H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyYUJRRCGDHWNTCZ-UHFFFAOYSA-N
MW637.43 g/mol
LogP5.59
Rot. Bonds10

About 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 149427462) has the molecular formula C27H27Cl2F5N4O4 and a molecular weight of 637.43 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID149427462
Molecular FormulaC27H27Cl2F5N4O4
Molecular Weight637.43 g/mol
Exact Mass636.13
IUPAC Name2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C3(C)CCCO3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21
InChIInChI=1S/C27H27Cl2F5N4O4/c1-26(6-3-7-42-26)25(40)35-11-14-4-5-17(28)15(23(14)29)9-22-37-18-8-16(24(39)36-13-27(32,33)34)20(41-12-21(30)31)10-19(18)38(22)2/h4-5,8,10,21H,3,6-7,9,11-13H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyYUJRRCGDHWNTCZ-UHFFFAOYSA-N
XLogP5.59
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide with MolForge

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Related Compounds

Vipoglanstat
CID 56649447
N-(3-Chloro-4-fluoro-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2-fluoroethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 86669641
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908258
N-(4-Bromo-phenyl)-2-(2-chloro-5-{[(tert-butylcarbonyl)-amino]-methyl}-phenylamino)-6-(2,2-difluoro-ethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 46908736
N-(4-chloro-2-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56837793
N-(cyclopentylmethyl)-2-(2,6-dichloroanilino)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969373
2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,2-trifluoroethyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969601
2-(2,6-dichloroanilino)-7,7-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969811
2-(2,6-dichloroanilino)-N-(4,4-difluorocyclohexyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970021
2-((2-Chloro-6-fluorophenyl)amino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 56971116
2-((2-Chloro-6-fluorophenyl)amino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503330
2-((2-Chloro-6-fluorophenyl)amino)-1,7,7-trimethyl-N-(3-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503476

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 149427462) is 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)C3(C)CCCO3)c2Cl)nc2cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc21.
What is the InChIKey of 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is YUJRRCGDHWNTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F5N4O4/c1-26(6-3-7-42-26)25(40)35-11-14-4-5-17(28)15(23(14)29)9-22-37-18-8-16(24(39)36-13-27(32,33)34)20(41-12-21(30)31)10-19(18)38(22)2/h4-5,8,10,21H,3,6-7,9,11-13H2,1-2H3,(H,35,40)(H,36,39).
What are the key properties of 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 637.43 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 149427462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).