N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine

C19H29F3N2O2S — CID 18352901

IUPACN-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N2O2S/c1-4-23(14-16-8-10-24(11-9-16)27(3,25)26)15(2)12-17-6-5-7-18(13-17)19(20,21)22/h5-7,13,15-16H,4,8-12,14H2,1-3H3
InChIKeyYQFYSIXDXVRQMY-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.63
Rot. Bonds7

About N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine

N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 18352901) has the molecular formula C19H29F3N2O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID18352901
Molecular FormulaC19H29F3N2O2S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC NameN-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N2O2S/c1-4-23(14-16-8-10-24(11-9-16)27(3,25)26)15(2)12-17-6-5-7-18(13-17)19(20,21)22/h5-7,13,15-16H,4,8-12,14H2,1-3H3
InChIKeyYQFYSIXDXVRQMY-UHFFFAOYSA-N
XLogP3.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352733
N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
CID 54442637
N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 18353029
1-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrochloride
CID 69144308
4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
CID 18353002
cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 18353067
N-ethyl-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydron
CID 175261981
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111324123
[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate
CID 3024373
N-[1-[4-[[[3-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]methyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 18353113
4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine
CID 51348652
1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 69141581

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 18352901) is N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine is CCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is YQFYSIXDXVRQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O2S/c1-4-23(14-16-8-10-24(11-9-16)27(3,25)26)15(2)12-17-6-5-7-18(13-17)19(20,21)22/h5-7,13,15-16H,4,8-12,14H2,1-3H3.
What are the key properties of N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 406.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 18352901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).