(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

C23H28Cl2F6N2O — CID 86758791

IUPAC(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H26F6N2O.2ClH/c1-21(22(24,25)26,23(27,28)29)17-10-11-19(32-2)16(13-17)14-31-18-9-6-12-30-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,30-31H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1
InChIKeyVQWIHYAHJJEAEZ-OINVMNEBSA-N
MW533.38 g/mol
LogP6.50
Rot. Bonds6

About (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 86758791) has the molecular formula C23H28Cl2F6N2O and a molecular weight of 533.38 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID86758791
Molecular FormulaC23H28Cl2F6N2O
Molecular Weight533.38 g/mol
Exact Mass532.15
IUPAC Name(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H26F6N2O.2ClH/c1-21(22(24,25)26,23(27,28)29)17-10-11-19(32-2)16(13-17)14-31-18-9-6-12-30-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,30-31H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1
InChIKeyVQWIHYAHJJEAEZ-OINVMNEBSA-N
XLogP6.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44578056
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10454013
N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 18677585
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine
CID 11501378

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of (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) is (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is COc1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is VQWIHYAHJJEAEZ-OINVMNEBSA-N. The full InChI is InChI=1S/C23H26F6N2O.2ClH/c1-21(22(24,25)26,23(27,28)29)17-10-11-19(32-2)16(13-17)14-31-18-9-6-12-30-20(18)15-7-4-3-5-8-15;;/h3-5,7-8,10-11,13,18,20,30-31H,6,9,12,14H2,1-2H3;2*1H/t18-,20-;;/m0../s1.
What are the key properties of (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 533.38 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 86758791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).