3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C13H24F3N3O2S — CID 75394192

IUPAC3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCCC(C)S(C)=O)CCN1CC(F)(F)F
InChIInChI=1S/C13H24F3N3O2S/c1-10-8-18(6-7-19(10)9-13(14,15)16)12(20)17-5-4-11(2)22(3)21/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyVYGNRWKCCRVOCF-UHFFFAOYSA-N
MW343.42 g/mol
LogP1.42
Rot. Bonds5

About 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 75394192) has the molecular formula C13H24F3N3O2S and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID75394192
Molecular FormulaC13H24F3N3O2S
Molecular Weight343.42 g/mol
Exact Mass343.15
IUPAC Name3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCCC(C)S(C)=O)CCN1CC(F)(F)F
InChIInChI=1S/C13H24F3N3O2S/c1-10-8-18(6-7-19(10)9-13(14,15)16)12(20)17-5-4-11(2)22(3)21/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyVYGNRWKCCRVOCF-UHFFFAOYSA-N
XLogP1.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-difluoroethyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 48916272
N-(thian-3-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924343
N-(3-methylsulfanylcyclopentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924350
N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71977268
N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71977270
3-methyl-N-(2-methylsulfinylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592003
3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592173
N-[(3R)-thian-3-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068969
N-[(3R)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068970
N-[(3S)-thian-3-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068971
N-[(3S)-thian-3-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97068972
(3R)-3-methyl-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97248912

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 75394192) is 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC1CN(C(=O)NCCC(C)S(C)=O)CCN1CC(F)(F)F.
What is the InChIKey of 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is VYGNRWKCCRVOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2S/c1-10-8-18(6-7-19(10)9-13(14,15)16)12(20)17-5-4-11(2)22(3)21/h10-11H,4-9H2,1-3H3,(H,17,20).
What are the key properties of 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 343.42 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfinylbutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 75394192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).