N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide

C17H23F2NO2S2 — CID 52609533

IUPACN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESC[C@H](NC(=O)CCCC[C@H]1CCSS1)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H23F2NO2S2/c1-12(13-5-4-6-14(11-13)22-17(18)19)20-16(21)8-3-2-7-15-9-10-23-24-15/h4-6,11-12,15,17H,2-3,7-10H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyFELWSKIRXQJQFB-WFASDCNBSA-N
MW375.51 g/mol
LogP5.18
Rot. Bonds9

About N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide (PubChem CID 52609533) has the molecular formula C17H23F2NO2S2 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
PubChem CID52609533
Molecular FormulaC17H23F2NO2S2
Molecular Weight375.51 g/mol
Exact Mass375.11
IUPAC NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESC[C@H](NC(=O)CCCC[C@H]1CCSS1)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H23F2NO2S2/c1-12(13-5-4-6-14(11-13)22-17(18)19)20-16(21)8-3-2-7-15-9-10-23-24-15/h4-6,11-12,15,17H,2-3,7-10H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyFELWSKIRXQJQFB-WFASDCNBSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
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

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(3-methylphenoxy)butanamide
CID 46469859
5-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylpentanamide
CID 82013441
N-[[4-(difluoromethoxy)phenyl]methyl]-5-(dithiolan-3-yl)-N-methylpentanamide
CID 55406974
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-thiophen-3-ylpropanamide
CID 42961602
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 51729577
4-chloro-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 63307817
3-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119949773
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-(3-fluorophenyl)acetamide
CID 42961600
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-pyrimidin-5-ylacetamide
CID 124884144
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571
2-(cyclopropylamino)-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
CID 81373008
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-morpholin-2-ylacetamide
CID 119720082

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide (CID 52609533) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide is C[C@H](NC(=O)CCCC[C@H]1CCSS1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The InChIKey is FELWSKIRXQJQFB-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23F2NO2S2/c1-12(13-5-4-6-14(11-13)22-17(18)19)20-16(21)8-3-2-7-15-9-10-23-24-15/h4-6,11-12,15,17H,2-3,7-10H2,1H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide has a molecular weight of 375.51 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 52609533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).