2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide

C35H41F2N3OS — CID 10099937

IUPAC2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C35H41F2N3OS/c1-2-3-4-5-13-22-40(32(41)25-29-20-21-30(36)26-31(29)37)23-14-8-15-24-42-35-38-33(27-16-9-6-10-17-27)34(39-35)28-18-11-7-12-19-28/h6-7,9-12,16-21,26H,2-5,8,13-15,22-25H2,1H3,(H,38,39)
InChIKeyGGYIIGKVCJIUOR-UHFFFAOYSA-N
MW589.80 g/mol
LogP9.33
Rot. Bonds17

About 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide

2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide (PubChem CID 10099937) has the molecular formula C35H41F2N3OS and a molecular weight of 589.80 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide
PubChem CID10099937
Molecular FormulaC35H41F2N3OS
Molecular Weight589.80 g/mol
Exact Mass589.29
IUPAC Name2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C35H41F2N3OS/c1-2-3-4-5-13-22-40(32(41)25-29-20-21-30(36)26-31(29)37)23-14-8-15-24-42-35-38-33(27-16-9-6-10-17-27)34(39-35)28-18-11-7-12-19-28/h6-7,9-12,16-21,26H,2-5,8,13-15,22-25H2,1H3,(H,38,39)
InChIKeyGGYIIGKVCJIUOR-UHFFFAOYSA-N
XLogP9.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide?
The IUPAC name of 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide (CID 10099937) is 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide?
The InChIKey is GGYIIGKVCJIUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N3OS/c1-2-3-4-5-13-22-40(32(41)25-29-20-21-30(36)26-31(29)37)23-14-8-15-24-42-35-38-33(27-16-9-6-10-17-27)34(39-35)28-18-11-7-12-19-28/h6-7,9-12,16-21,26H,2-5,8,13-15,22-25H2,1H3,(H,38,39).
What are the key properties of 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide?
2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide has a molecular weight of 589.80 g/mol, XLogP of 9.33, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylacetamide is sourced from PubChem (CID 10099937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).