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

C19H29F3N2O2S — CID 54521650

IUPAC(2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)[C@H](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/t15-/m1/s1
InChIKeyYQFYSIXDXVRQMY-OAHLLOKOSA-N
MW406.51 g/mol
LogP3.63
Rot. Bonds7

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

(2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 54521650) has the molecular formula C19H29F3N2O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID54521650
Molecular FormulaC19H29F3N2O2S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name(2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILESCCN(CC1CCN(S(C)(=O)=O)CC1)[C@H](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/t15-/m1/s1
InChIKeyYQFYSIXDXVRQMY-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine (CID 54521650) is (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine is CCN(CC1CCN(S(C)(=O)=O)CC1)[C@H](C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is YQFYSIXDXVRQMY-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine?
(2R)-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 (2R)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 54521650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).