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

C24H23Cl2F5N4O4 — CID 146967518

IUPAC2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESC[C@H](O)C(=O)NCc1ccc(Cl)c(Cc2nc3cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc3n2C)c1Cl
InChIInChI=1S/C24H23Cl2F5N4O4/c1-11(36)22(37)32-8-12-3-4-15(25)13(21(12)26)6-20-34-16-5-14(23(38)33-10-24(29,30)31)18(39-9-19(27)28)7-17(16)35(20)2/h3-5,7,11,19,36H,6,8-10H2,1-2H3,(H,32,37)(H,33,38)/t11-/m0/s1
InChIKeyALUFMFBZWLTTED-NSHDSACASA-N
MW597.37 g/mol
LogP4.40
Rot. Bonds10

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

2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 146967518) has the molecular formula C24H23Cl2F5N4O4 and a molecular weight of 597.37 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]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-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID146967518
Molecular FormulaC24H23Cl2F5N4O4
Molecular Weight597.37 g/mol
Exact Mass596.10
IUPAC Name2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESC[C@H](O)C(=O)NCc1ccc(Cl)c(Cc2nc3cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc3n2C)c1Cl
InChIInChI=1S/C24H23Cl2F5N4O4/c1-11(36)22(37)32-8-12-3-4-15(25)13(21(12)26)6-20-34-16-5-14(23(38)33-10-24(29,30)31)18(39-9-19(27)28)7-17(16)35(20)2/h3-5,7,11,19,36H,6,8-10H2,1-2H3,(H,32,37)(H,33,38)/t11-/m0/s1
InChIKeyALUFMFBZWLTTED-NSHDSACASA-N
XLogP4.40
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.37
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]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
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)-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)-1,7,7-trimethyl-N-(3-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503476
2-((2-Chloro-6-fluorophenyl)amino)-1,7,7-trimethyl-N-(4-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503518
2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 87424685
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 56839530

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]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-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 146967518) is 2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]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-[[[(2S)-2-hydroxypropanoyl]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-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is C[C@H](O)C(=O)NCc1ccc(Cl)c(Cc2nc3cc(C(=O)NCC(F)(F)F)c(OCC(F)F)cc3n2C)c1Cl.
What is the InChIKey of 2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is ALUFMFBZWLTTED-NSHDSACASA-N. The full InChI is InChI=1S/C24H23Cl2F5N4O4/c1-11(36)22(37)32-8-12-3-4-15(25)13(21(12)26)6-20-34-16-5-14(23(38)33-10-24(29,30)31)18(39-9-19(27)28)7-17(16)35(20)2/h3-5,7,11,19,36H,6,8-10H2,1-2H3,(H,32,37)(H,33,38)/t11-/m0/s1.
What are the key properties of 2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 597.37 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-[[[(2S)-2-hydroxypropanoyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146967518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).