3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

C29H32FN3O3 — CID 135290976

IUPAC3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CC(C)(C)F)cc21
InChIInChI=1S/C29H32FN3O3/c1-4-33-25-17-20(26(35)31-19-23(34)18-28(2,3)30)15-16-24(25)32-27(33)29(36,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17,23,34,36H,4,18-19H2,1-3H3,(H,31,35)/t23-/m1/s1
InChIKeyNYUOMIQWDUTOAB-HSZRJFAPSA-N
MW489.59 g/mol
LogP4.57
Rot. Bonds9

About 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 135290976) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID135290976
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CC(C)(C)F)cc21
InChIInChI=1S/C29H32FN3O3/c1-4-33-25-17-20(26(35)31-19-23(34)18-28(2,3)30)15-16-24(25)32-27(33)29(36,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17,23,34,36H,4,18-19H2,1-3H3,(H,31,35)/t23-/m1/s1
InChIKeyNYUOMIQWDUTOAB-HSZRJFAPSA-N
XLogP4.57
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.57
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-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
CID 126726531
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
3-(2-aminoethyl)-2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 126726413
(2S)-N-[[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]methyl]-2-hydroxypropanamide
CID 126726341
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoro-N-methylacetamide
CID 126729829
2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
CID 126726529
[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-morpholin-4-ylmethanone
CID 126726272
3-ethyl-4-fluoro-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 126726509
tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 118516021
N-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2-hydroxyacetamide
CID 126729861
N-[3-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2-oxopropyl]acetamide
CID 159797522

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 135290976) is 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CC(C)(C)F)cc21.
What is the InChIKey of 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is NYUOMIQWDUTOAB-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-4-33-25-17-20(26(35)31-19-23(34)18-28(2,3)30)15-16-24(25)32-27(33)29(36,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-17,23,34,36H,4,18-19H2,1-3H3,(H,31,35)/t23-/m1/s1.
What are the key properties of 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 135290976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).