N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide

C17H23F2NO2S2 — CID 55406974

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CCCCC1CCSS1
InChIInChI=1S/C17H23F2NO2S2/c1-20(12-13-6-8-14(9-7-13)22-17(18)19)16(21)5-3-2-4-15-10-11-23-24-15/h6-9,15,17H,2-5,10-12H2,1H3
InChIKeyAVNLPIGCLGIAIH-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.96
Rot. Bonds9

About N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide

N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide (PubChem CID 55406974) has the molecular formula C17H23F2NO2S2 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide
PubChem CID55406974
Molecular FormulaC17H23F2NO2S2
Molecular Weight375.51 g/mol
Exact Mass375.11
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CCCCC1CCSS1
InChIInChI=1S/C17H23F2NO2S2/c1-20(12-13-6-8-14(9-7-13)22-17(18)19)16(21)5-3-2-4-15-10-11-23-24-15/h6-9,15,17H,2-5,10-12H2,1H3
InChIKeyAVNLPIGCLGIAIH-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55206157
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
2-(cyclopropylmethylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119681823
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 52609533
2-cyclohexyloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 87000610
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)-N-methylpropanamide
CID 62834915
N-[(4-bromophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 78848085
2-(2-bicyclo[2.2.1]heptanyl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 78781581
2-amino-2-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 60938157
N-[4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-oxobutyl]benzamide
CID 39758265
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide (CID 55406974) is N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CCCCC1CCSS1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide?
The InChIKey is AVNLPIGCLGIAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2S2/c1-20(12-13-6-8-14(9-7-13)22-17(18)19)16(21)5-3-2-4-15-10-11-23-24-15/h6-9,15,17H,2-5,10-12H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide has a molecular weight of 375.51 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide is sourced from PubChem (CID 55406974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).