3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

C26H26FN3O3 — CID 126726534

IUPAC3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CF)cc21
InChIInChI=1S/C26H26FN3O3/c1-2-30-23-15-18(24(32)28-17-21(31)16-27)13-14-22(23)29-25(30)26(33,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,31,33H,2,16-17H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyABURREURZQHJNN-OAQYLSRUSA-N
MW447.51 g/mol
LogP3.40
Rot. Bonds8

About 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 126726534) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID126726534
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CF)cc21
InChIInChI=1S/C26H26FN3O3/c1-2-30-23-15-18(24(32)28-17-21(31)16-27)13-14-22(23)29-25(30)26(33,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,31,33H,2,16-17H2,1H3,(H,28,32)/t21-/m1/s1
InChIKeyABURREURZQHJNN-OAQYLSRUSA-N
XLogP3.40
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
CID 126726529
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoro-N-methylacetamide
CID 126729829
[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
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
(1-ethyl-6-propylbenzimidazol-2-yl)-diphenylmethanol
CID 118516006

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 126726534) is 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CF)cc21.
What is the InChIKey of 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is ABURREURZQHJNN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-2-30-23-15-18(24(32)28-17-21(31)16-27)13-14-22(23)29-25(30)26(33,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,31,33H,2,16-17H2,1H3,(H,28,32)/t21-/m1/s1.
What are the key properties of 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).