N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide

C19H19F2NOS2 — CID 78852350

IUPACN-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H19F2NOS2/c1-12(16-11-15(20)7-8-17(16)21)22(2)18(23)13-3-5-14(6-4-13)19-24-9-10-25-19/h3-8,11-12,19H,9-10H2,1-2H3
InChIKeyVMIGGKHRTPQMAD-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.28
Rot. Bonds4

About N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide

N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide (PubChem CID 78852350) has the molecular formula C19H19F2NOS2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
PubChem CID78852350
Molecular FormulaC19H19F2NOS2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC NameN-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H19F2NOS2/c1-12(16-11-15(20)7-8-17(16)21)22(2)18(23)13-3-5-14(6-4-13)19-24-9-10-25-19/h3-8,11-12,19H,9-10H2,1-2H3
InChIKeyVMIGGKHRTPQMAD-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 86925789
N-(1-aminopropan-2-yl)-4-(1,3-dithiolan-2-yl)-N-methylbenzamide
CID 119582994
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-4-(oxolan-2-ylmethoxy)benzamide
CID 86925767
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-4-methoxy-N-methyl-3-phenylbenzamide
CID 95068212
2-(1-aminocyclobutyl)-N-[1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 79853913
N-[1-(2,5-difluorophenyl)ethyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 115645773
N-[1-(2,5-difluorophenyl)ethyl]-3-(methanesulfonamido)-N-methylbenzamide
CID 86925802
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62637683
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 86980736
cis-(1S,3R)-3-[[(1S)-1-(2,5-difluorophenyl)ethyl]-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 129466151

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
The IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide (CID 78852350) is N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide.
What is the SMILES notation for N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
The canonical SMILES for N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide is CC(c1cc(F)ccc1F)N(C)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
The InChIKey is VMIGGKHRTPQMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NOS2/c1-12(16-11-15(20)7-8-17(16)21)22(2)18(23)13-3-5-14(6-4-13)19-24-9-10-25-19/h3-8,11-12,19H,9-10H2,1-2H3.
What are the key properties of N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide?
N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide has a molecular weight of 379.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluorophenyl)ethyl]-4-(1,3-dithiolan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 78852350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).