2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide

C24H20F3N3O3 — CID 143922361

IUPAC2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OCCCO)c1)c1cccc2[nH]c(-c3ccc(F)cc3C(F)F)nc12
InChIInChI=1S/C24H20F3N3O3/c25-14-8-9-17(19(12-14)22(26)27)23-29-20-7-2-6-18(21(20)30-23)24(32)28-15-4-1-5-16(13-15)33-11-3-10-31/h1-2,4-9,12-13,22,31H,3,10-11H2,(H,28,32)(H,29,30)
InChIKeyRFMPMQQKOKOILS-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.32
Rot. Bonds8

About 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide

2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 143922361) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID143922361
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OCCCO)c1)c1cccc2[nH]c(-c3ccc(F)cc3C(F)F)nc12
InChIInChI=1S/C24H20F3N3O3/c25-14-8-9-17(19(12-14)22(26)27)23-29-20-7-2-6-18(21(20)30-23)24(32)28-15-4-1-5-16(13-15)33-11-3-10-31/h1-2,4-9,12-13,22,31H,3,10-11H2,(H,28,32)(H,29,30)
InChIKeyRFMPMQQKOKOILS-UHFFFAOYSA-N
XLogP5.32
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 121367006
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
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-fluoro-2-(trifluoromethyl)phenyl]-N-(3-piperidin-4-yloxyphenyl)-1H-benzimidazole-4-carboxamide
CID 58278975
2-[2-(difluoromethyl)-4-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278843
2-(3-chlorophenyl)-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 76739472
2-[4-chloro-2-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58279051
N-[2-(2,3-dihydroxypropoxy)phenyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide (CID 143922361) is 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide is O=C(Nc1cccc(OCCCO)c1)c1cccc2[nH]c(-c3ccc(F)cc3C(F)F)nc12.
What is the InChIKey of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is RFMPMQQKOKOILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-14-8-9-17(19(12-14)22(26)27)23-29-20-7-2-6-18(21(20)30-23)24(32)28-15-4-1-5-16(13-15)33-11-3-10-31/h1-2,4-9,12-13,22,31H,3,10-11H2,(H,28,32)(H,29,30).
What are the key properties of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 143922361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).