2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone

C21H29F3N2OS — CID 123621194

IUPAC2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone
SMILESCC1(Sc2cccc(C(F)(F)F)c2)CCN(C(=O)CNC2CCCCC2)CC1
InChIInChI=1S/C21H29F3N2OS/c1-20(28-18-9-5-6-16(14-18)21(22,23)24)10-12-26(13-11-20)19(27)15-25-17-7-3-2-4-8-17/h5-6,9,14,17,25H,2-4,7-8,10-13,15H2,1H3
InChIKeyQKFDNSILHXZQLD-UHFFFAOYSA-N
MW414.54 g/mol
LogP5.10
Rot. Bonds5

About 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone

2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone (PubChem CID 123621194) has the molecular formula C21H29F3N2OS and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone
PubChem CID123621194
Molecular FormulaC21H29F3N2OS
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC Name2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone
SMILESCC1(Sc2cccc(C(F)(F)F)c2)CCN(C(=O)CNC2CCCCC2)CC1
InChIInChI=1S/C21H29F3N2OS/c1-20(28-18-9-5-6-16(14-18)21(22,23)24)10-12-26(13-11-20)19(27)15-25-17-7-3-2-4-8-17/h5-6,9,14,17,25H,2-4,7-8,10-13,15H2,1H3
InChIKeyQKFDNSILHXZQLD-UHFFFAOYSA-N
XLogP5.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone (CID 123621194) is 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone is CC1(Sc2cccc(C(F)(F)F)c2)CCN(C(=O)CNC2CCCCC2)CC1.
What is the InChIKey of 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone?
The InChIKey is QKFDNSILHXZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2OS/c1-20(28-18-9-5-6-16(14-18)21(22,23)24)10-12-26(13-11-20)19(27)15-25-17-7-3-2-4-8-17/h5-6,9,14,17,25H,2-4,7-8,10-13,15H2,1H3.
What are the key properties of 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone?
2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone has a molecular weight of 414.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 123621194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).