trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

C14H25F3N2O2S — CID 99626248

IUPACtrans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCS(=O)(=O)N1CCC(CN[C@H]2CCC[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C14H25F3N2O2S/c1-22(20,21)19-7-5-11(6-8-19)10-18-13-4-2-3-12(9-13)14(15,16)17/h11-13,18H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyKRIKXPUNJOJSQI-STQMWFEESA-N
MW342.43 g/mol
LogP2.37
Rot. Bonds4

About trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 99626248) has the molecular formula C14H25F3N2O2S and a molecular weight of 342.43 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID99626248
Molecular FormulaC14H25F3N2O2S
Molecular Weight342.43 g/mol
Exact Mass342.16
IUPAC Nametrans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCS(=O)(=O)N1CCC(CN[C@H]2CCC[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C14H25F3N2O2S/c1-22(20,21)19-7-5-11(6-8-19)10-18-13-4-2-3-12(9-13)14(15,16)17/h11-13,18H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyKRIKXPUNJOJSQI-STQMWFEESA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 121357711
N-[(5,5-difluoro-4-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343511
N-[(4,4-difluoro-6-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343595
N-[[(2S,3R,5S)-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343599
N-[(5-ethyl-4,4-difluoropiperidin-3-yl)methyl]methanesulfonamide
CID 139343643
N-[(4,4-difluoro-2-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343667
N-((4,4-Difluoro-2,5-dimethylpiperidin-3-yl)methyl)methanesulfonamide
CID 139343963
N-[[(2S,3R,5S)-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide;methane
CID 162066506
4-[Sulfamoyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]piperidine
CID 167049330
4-[(4,4-Difluorocyclohexyl)methyl-sulfamoylamino]piperidine
CID 167049362
N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)methanesulfonamide
CID 169312487
1,1-difluoro-N-(1-piperidin-3-ylethyl)methanesulfonamide
CID 43523458

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 99626248) is trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is CS(=O)(=O)N1CCC(CN[C@H]2CCC[C@H](C(F)(F)F)C2)CC1.
What is the InChIKey of trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is KRIKXPUNJOJSQI-STQMWFEESA-N. The full InChI is InChI=1S/C14H25F3N2O2S/c1-22(20,21)19-7-5-11(6-8-19)10-18-13-4-2-3-12(9-13)14(15,16)17/h11-13,18H,2-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 342.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 99626248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).