4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide

C30H31F3N2O2 — CID 141017157

IUPAC4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESN#CCOc1ccc(C(=O)NCCCCCCCCc2ccccc2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)26-15-10-14-24(21-26)27-22-25(16-17-28(27)37-20-18-34)29(36)35-19-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-17,21-22H,1-4,6,9,11,19-20H2,(H,35,36)
InChIKeyXNWNXIIKJFRUBL-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.59
Rot. Bonds13

About 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide

4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 141017157) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID141017157
Molecular FormulaC30H31F3N2O2
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESN#CCOc1ccc(C(=O)NCCCCCCCCc2ccccc2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)26-15-10-14-24(21-26)27-22-25(16-17-28(27)37-20-18-34)29(36)35-19-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-17,21-22H,1-4,6,9,11,19-20H2,(H,35,36)
InChIKeyXNWNXIIKJFRUBL-UHFFFAOYSA-N
XLogP7.59
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.59
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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Related Compounds

2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
CID 22237641
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide
CID 141017133
4-hydroxy-3-methoxy-N-(4-phenylbutyl)benzamide
CID 23652768
3-(2-phenylethoxy)-N-[8-[[3-(2-phenylethoxy)benzoyl]amino]octyl]benzamide
CID 17233441
3-bromo-N-[6-[[3-bromo-4-(2-phenylethoxy)benzoyl]amino]hexyl]-4-(2-phenylethoxy)benzamide
CID 17073272
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide (CID 141017157) is 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide is N#CCOc1ccc(C(=O)NCCCCCCCCc2ccccc2)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XNWNXIIKJFRUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c31-30(32,33)26-15-10-14-24(21-26)27-22-25(16-17-28(27)37-20-18-34)29(36)35-19-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-17,21-22H,1-4,6,9,11,19-20H2,(H,35,36).
What are the key properties of 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 508.58 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 141017157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).