N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride

C19H30ClF3N2O2S — CID 18353223

IUPACN-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
SMILESCCN(C(C)Cc1cccc(C(F)(F)F)c1)C(C1CCNCC1)S(C)(=O)=O.Cl
InChIInChI=1S/C19H29F3N2O2S.ClH/c1-4-24(18(27(3,25)26)16-8-10-23-11-9-16)14(2)12-15-6-5-7-17(13-15)19(20,21)22;/h5-7,13-14,16,18,23H,4,8-12H2,1-3H3;1H
InChIKeyXYQNVKRDWGJMLP-UHFFFAOYSA-N
MW442.98 g/mol
LogP3.75
Rot. Bonds7

About N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride

N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride (PubChem CID 18353223) has the molecular formula C19H30ClF3N2O2S and a molecular weight of 442.98 g/mol. Its IUPAC name is N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
PubChem CID18353223
Molecular FormulaC19H30ClF3N2O2S
Molecular Weight442.98 g/mol
Exact Mass442.17
IUPAC NameN-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
SMILESCCN(C(C)Cc1cccc(C(F)(F)F)c1)C(C1CCNCC1)S(C)(=O)=O.Cl
InChIInChI=1S/C19H29F3N2O2S.ClH/c1-4-24(18(27(3,25)26)16-8-10-23-11-9-16)14(2)12-15-6-5-7-17(13-15)19(20,21)22;/h5-7,13-14,16,18,23H,4,8-12H2,1-3H3;1H
InChIKeyXYQNVKRDWGJMLP-UHFFFAOYSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The IUPAC name of N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride (CID 18353223) is N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride is CCN(C(C)Cc1cccc(C(F)(F)F)c1)C(C1CCNCC1)S(C)(=O)=O.Cl.
What is the InChIKey of N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The InChIKey is XYQNVKRDWGJMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O2S.ClH/c1-4-24(18(27(3,25)26)16-8-10-23-11-9-16)14(2)12-15-6-5-7-17(13-15)19(20,21)22;/h5-7,13-14,16,18,23H,4,8-12H2,1-3H3;1H.
What are the key properties of N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride has a molecular weight of 442.98 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 18353223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).