2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide

C24H20F3N3O4 — CID 121367006

IUPAC2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OC[C@@H](O)CO)c1)c1cc(F)cc2[nH]c(-c3ccccc3C(F)F)nc12
InChIInChI=1S/C24H20F3N3O4/c25-13-8-19(24(33)28-14-4-3-5-16(10-14)34-12-15(32)11-31)21-20(9-13)29-23(30-21)18-7-2-1-6-17(18)22(26)27/h1-10,15,22,31-32H,11-12H2,(H,28,33)(H,29,30)/t15-/m0/s1
InChIKeyNGMVVQNHZJHFNB-HNNXBMFYSA-N
MW471.44 g/mol
LogP4.29
Rot. Bonds8

About 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide

2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide (PubChem CID 121367006) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
PubChem CID121367006
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OC[C@@H](O)CO)c1)c1cc(F)cc2[nH]c(-c3ccccc3C(F)F)nc12
InChIInChI=1S/C24H20F3N3O4/c25-13-8-19(24(33)28-14-4-3-5-16(10-14)34-12-15(32)11-31)21-20(9-13)29-23(30-21)18-7-2-1-6-17(18)22(26)27/h1-10,15,22,31-32H,11-12H2,(H,28,33)(H,29,30)/t15-/m0/s1
InChIKeyNGMVVQNHZJHFNB-HNNXBMFYSA-N
XLogP4.29
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 58278839
2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide
CID 123252745
2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 143922361
N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 76739470
N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 58279096
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279101
2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 58278956
2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide
CID 143922354
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 44600636
2-(3-chlorophenyl)-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 76739472
2-[2-(difluoromethyl)-5-fluorophenyl]-6-fluoro-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 58279284
2-[2-(difluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-2,3-dihydro-1H-imidazo[4,5-c]pyridine-7-carboxamide
CID 143922296

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide (CID 121367006) is 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide is O=C(Nc1cccc(OC[C@@H](O)CO)c1)c1cc(F)cc2[nH]c(-c3ccccc3C(F)F)nc12.
What is the InChIKey of 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The InChIKey is NGMVVQNHZJHFNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c25-13-8-19(24(33)28-14-4-3-5-16(10-14)34-12-15(32)11-31)21-20(9-13)29-23(30-21)18-7-2-1-6-17(18)22(26)27/h1-10,15,22,31-32H,11-12H2,(H,28,33)(H,29,30)/t15-/m0/s1.
What are the key properties of 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide?
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 121367006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).