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

C26H25F2N3O3 — CID 126726540

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)CO)cc21
InChIInChI=1S/C26H25F2N3O3/c1-2-31-22-15-18(23(33)29-16-25(27,28)17-32)13-14-21(22)30-24(31)26(34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,32,34H,2,16-17H2,1H3,(H,29,33)
InChIKeyUMTQRFLJCXVMAE-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.70
Rot. Bonds8

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

N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 126726540) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID126726540
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)CO)cc21
InChIInChI=1S/C26H25F2N3O3/c1-2-31-22-15-18(23(33)29-16-25(27,28)17-32)13-14-21(22)30-24(31)26(34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,32,34H,2,16-17H2,1H3,(H,29,33)
InChIKeyUMTQRFLJCXVMAE-UHFFFAOYSA-N
XLogP3.70
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 126726540) is N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)CO)cc21.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is UMTQRFLJCXVMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-2-31-22-15-18(23(33)29-16-25(27,28)17-32)13-14-21(22)30-24(31)26(34,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,32,34H,2,16-17H2,1H3,(H,29,33).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).