2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide

C23H29F2NO2 — CID 139654581

IUPAC2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide
SMILESCCCCCCCc1cccc(C(O)CCNC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C23H29F2NO2/c1-2-3-4-5-6-9-17-10-7-11-18(16-17)21(27)14-15-26-23(28)22-19(24)12-8-13-20(22)25/h7-8,10-13,16,21,27H,2-6,9,14-15H2,1H3,(H,26,28)
InChIKeyXWBFGWJZSXOFFL-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.33
Rot. Bonds11

About 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide

2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide (PubChem CID 139654581) has the molecular formula C23H29F2NO2 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide
PubChem CID139654581
Molecular FormulaC23H29F2NO2
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide
SMILESCCCCCCCc1cccc(C(O)CCNC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C23H29F2NO2/c1-2-3-4-5-6-9-17-10-7-11-18(16-17)21(27)14-15-26-23(28)22-19(24)12-8-13-20(22)25/h7-8,10-13,16,21,27H,2-6,9,14-15H2,1H3,(H,26,28)
InChIKeyXWBFGWJZSXOFFL-UHFFFAOYSA-N
XLogP5.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-phenylethyl)benzamide
CID 458553
2-[({2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)methyl]benzoic acid
CID 23647919
N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
N-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)acetamide
CID 5079333
N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10186010
(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 135304832
N-[(2R)-2-hydroxy-2-phenylethyl]benzamide
CID 744627
N-phenethyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 11610826
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-fluorobenzoic acid
CID 137637968
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-fluorobenzoic acid
CID 137656636
N-[2-[[(1R,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10164641
2,6-difluoro-N-[2-hydroxy-2-(2-naphthyl)ethyl]benzenecarboxamide
CID 3544778

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide (CID 139654581) is 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide is CCCCCCCc1cccc(C(O)CCNC(=O)c2c(F)cccc2F)c1.
What is the InChIKey of 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide?
The InChIKey is XWBFGWJZSXOFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO2/c1-2-3-4-5-6-9-17-10-7-11-18(16-17)21(27)14-15-26-23(28)22-19(24)12-8-13-20(22)25/h7-8,10-13,16,21,27H,2-6,9,14-15H2,1H3,(H,26,28).
What are the key properties of 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide?
2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide has a molecular weight of 389.49 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-(3-heptylphenyl)-3-hydroxypropyl]benzamide is sourced from PubChem (CID 139654581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).