3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide

C30H35F2NOS — CID 141083050

IUPAC3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide
SMILESCCCCCCCN(Cc1ccc(F)cc1F)C(=O)CCc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C30H35F2NOS/c1-2-3-4-5-9-20-33(22-26-15-16-27(31)21-29(26)32)30(34)19-14-24-12-17-28(18-13-24)35-23-25-10-7-6-8-11-25/h6-8,10-13,15-18,21H,2-5,9,14,19-20,22-23H2,1H3
InChIKeyQLDLLBYRJDTYEY-UHFFFAOYSA-N
MW495.68 g/mol
LogP8.19
Rot. Bonds14

About 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide

3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide (PubChem CID 141083050) has the molecular formula C30H35F2NOS and a molecular weight of 495.68 g/mol. Its IUPAC name is 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide.

Molecular Properties

Compound Name3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide
PubChem CID141083050
Molecular FormulaC30H35F2NOS
Molecular Weight495.68 g/mol
Exact Mass495.24
IUPAC Name3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide
SMILESCCCCCCCN(Cc1ccc(F)cc1F)C(=O)CCc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C30H35F2NOS/c1-2-3-4-5-9-20-33(22-26-15-16-27(31)21-29(26)32)30(34)19-14-24-12-17-28(18-13-24)35-23-25-10-7-6-8-11-25/h6-8,10-13,15-18,21H,2-5,9,14,19-20,22-23H2,1H3
InChIKeyQLDLLBYRJDTYEY-UHFFFAOYSA-N
XLogP8.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide?
The IUPAC name of 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide (CID 141083050) is 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide.
What is the SMILES notation for 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide?
The canonical SMILES for 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide is CCCCCCCN(Cc1ccc(F)cc1F)C(=O)CCc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide?
The InChIKey is QLDLLBYRJDTYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2NOS/c1-2-3-4-5-9-20-33(22-26-15-16-27(31)21-29(26)32)30(34)19-14-24-12-17-28(18-13-24)35-23-25-10-7-6-8-11-25/h6-8,10-13,15-18,21H,2-5,9,14,19-20,22-23H2,1H3.
What are the key properties of 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide?
3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide has a molecular weight of 495.68 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide is sourced from PubChem (CID 141083050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).