N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

C22H29Cl2F3N2O2 — CID 18677585

IUPACN-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1cc(OC)c(CC(F)(F)F)cc1CNC1CCCNC1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H27F3N2O2.2ClH/c1-28-19-12-20(29-2)17(11-16(19)13-22(23,24)25)14-27-18-9-6-10-26-21(18)15-7-4-3-5-8-15;;/h3-5,7-8,11-12,18,21,26-27H,6,9-10,13-14H2,1-2H3;2*1H
InChIKeyAEKUMAZWFVTQQH-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.24
Rot. Bonds7

About N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 18677585) has the molecular formula C22H29Cl2F3N2O2 and a molecular weight of 481.39 g/mol. Its IUPAC name is N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID18677585
Molecular FormulaC22H29Cl2F3N2O2
Molecular Weight481.39 g/mol
Exact Mass480.16
IUPAC NameN-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1cc(OC)c(CC(F)(F)F)cc1CNC1CCCNC1c1ccccc1.Cl.Cl
InChIInChI=1S/C22H27F3N2O2.2ClH/c1-28-19-12-20(29-2)17(11-16(19)13-22(23,24)25)14-27-18-9-6-10-26-21(18)15-7-4-3-5-8-15;;/h3-5,7-8,11-12,18,21,26-27H,6,9-10,13-14H2,1-2H3;2*1H
InChIKeyAEKUMAZWFVTQQH-UHFFFAOYSA-N
XLogP5.24
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 70000778
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2S,3S)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
CID 44593634

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 18677585) is N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is COc1cc(OC)c(CC(F)(F)F)cc1CNC1CCCNC1c1ccccc1.Cl.Cl.
What is the InChIKey of N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is AEKUMAZWFVTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2.2ClH/c1-28-19-12-20(29-2)17(11-16(19)13-22(23,24)25)14-27-18-9-6-10-26-21(18)15-7-4-3-5-8-15;;/h3-5,7-8,11-12,18,21,26-27H,6,9-10,13-14H2,1-2H3;2*1H.
What are the key properties of N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 481.39 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 18677585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).