2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide

C24H19ClF3N3O4 — CID 58279101

IUPAC2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OCC(O)CO)c1)c1cccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12
InChIInChI=1S/C24H19ClF3N3O4/c25-13-7-8-17(19(9-13)24(26,27)28)22-30-20-6-2-5-18(21(20)31-22)23(34)29-14-3-1-4-16(10-14)35-12-15(33)11-32/h1-10,15,32-33H,11-12H2,(H,29,34)(H,30,31)
InChIKeyIQFMHZMSDSFETG-UHFFFAOYSA-N
MW505.88 g/mol
LogP4.89
Rot. Bonds7

About 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide

2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 58279101) has the molecular formula C24H19ClF3N3O4 and a molecular weight of 505.88 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID58279101
Molecular FormulaC24H19ClF3N3O4
Molecular Weight505.88 g/mol
Exact Mass505.10
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OCC(O)CO)c1)c1cccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12
InChIInChI=1S/C24H19ClF3N3O4/c25-13-7-8-17(19(9-13)24(26,27)28)22-30-20-6-2-5-18(21(20)31-22)23(34)29-14-3-1-4-16(10-14)35-12-15(33)11-32/h1-10,15,32-33H,11-12H2,(H,29,34)(H,30,31)
InChIKeyIQFMHZMSDSFETG-UHFFFAOYSA-N
XLogP4.89
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.88
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 44600636
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279310
2-(3-chlorophenyl)-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 76739472
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 58278839
2-[4-(2,3-dihydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 58279059
N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 58279096
N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 76739470
N-[2-(2,3-dihydroxypropoxy)phenyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279141
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 121367006
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-[4-(2,3-dihydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-pyridin-2-yl-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 75077737
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide (CID 58279101) is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide is O=C(Nc1cccc(OCC(O)CO)c1)c1cccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is IQFMHZMSDSFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4/c25-13-7-8-17(19(9-13)24(26,27)28)22-30-20-6-2-5-18(21(20)31-22)23(34)29-14-3-1-4-16(10-14)35-12-15(33)11-32/h1-10,15,32-33H,11-12H2,(H,29,34)(H,30,31).
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide?
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 505.88 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58279101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).