2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide

C27H27F2N3O3 — CID 126726529

IUPAC2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
SMILESCCCC(O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C27H27F2N3O3/c1-3-4-22(33)16-30-25(34)17-5-14-23-24(15-17)32(2)26(31-23)27(35,18-6-10-20(28)11-7-18)19-8-12-21(29)13-9-19/h5-15,22,33,35H,3-4,16H2,1-2H3,(H,30,34)
InChIKeyLBPOJVRXWRBBDU-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.03
Rot. Bonds8

About 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide

2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide (PubChem CID 126726529) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
PubChem CID126726529
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
SMILESCCCC(O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C27H27F2N3O3/c1-3-4-22(33)16-30-25(34)17-5-14-23-24(15-17)32(2)26(31-23)27(35,18-6-10-20(28)11-7-18)19-8-12-21(29)13-9-19/h5-15,22,33,35H,3-4,16H2,1-2H3,(H,30,34)
InChIKeyLBPOJVRXWRBBDU-UHFFFAOYSA-N
XLogP4.03
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 126726534
3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 135290976
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
CID 126726531
3-(2-aminoethyl)-2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 126726413
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-N-propylbenzimidazole-5-carboxamide
CID 22522475
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
6-(4-fluorophenyl)-1-methyl-N-[(2R)-2-methylhexyl]benzimidazole-2-carboxamide
CID 158413593
N-(4-chlorophenyl)-3-ethyl-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
CID 164940318
N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide
CID 123294693
N-(2-hydroxypentyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103770684
2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethyl-1,2,4-triazol-3-yl)-3-methylbenzimidazole-5-carboxamide
CID 118515966
3,5-dibromo-N-(2-hydroxypentyl)benzamide
CID 103909287

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide (CID 126726529) is 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide is CCCC(O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1.
What is the InChIKey of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is LBPOJVRXWRBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-3-4-22(33)16-30-25(34)17-5-14-23-24(15-17)32(2)26(31-23)27(35,18-6-10-20(28)11-7-18)19-8-12-21(29)13-9-19/h5-15,22,33,35H,3-4,16H2,1-2H3,(H,30,34).
What are the key properties of 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide?
2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 126726529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).