N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

C21H35FN2O2S — CID 170390073

IUPACN-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCC1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)SCC1CCCCC1
InChIInChI=1S/C21H35FN2O2S/c1-15-8-7-13-24(15)18(25)17(23-19(26)21(22)11-12-21)20(2,3)27-14-16-9-5-4-6-10-16/h15-17H,4-14H2,1-3H3,(H,23,26)
InChIKeyGTWYEAXHYYEERK-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.08
Rot. Bonds7

About N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 170390073) has the molecular formula C21H35FN2O2S and a molecular weight of 398.59 g/mol. Its IUPAC name is N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
PubChem CID170390073
Molecular FormulaC21H35FN2O2S
Molecular Weight398.59 g/mol
Exact Mass398.24
IUPAC NameN-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
SMILESCC1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)SCC1CCCCC1
InChIInChI=1S/C21H35FN2O2S/c1-15-8-7-13-24(15)18(25)17(23-19(26)21(22)11-12-21)20(2,3)27-14-16-9-5-4-6-10-16/h15-17H,4-14H2,1-3H3,(H,23,26)
InChIKeyGTWYEAXHYYEERK-UHFFFAOYSA-N
XLogP4.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 170390073) is N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is CC1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)SCC1CCCCC1.
What is the InChIKey of N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is GTWYEAXHYYEERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN2O2S/c1-15-8-7-13-24(15)18(25)17(23-19(26)21(22)11-12-21)20(2,3)27-14-16-9-5-4-6-10-16/h15-17H,4-14H2,1-3H3,(H,23,26).
What are the key properties of N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?
N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 398.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylmethylsulfanyl)-3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 170390073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).