(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

C24H31Cl2F3N2O — CID 70000778

IUPAC(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CCC2.Cl.Cl
InChIInChI=1S/C24H29F3N2O.2ClH/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16;;/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3;2*1H/t20?,21-,23-;;/m0../s1
InChIKeyTWYPKBMUROMXAE-UCNSDJJMSA-N
MW491.43 g/mol
LogP6.10
Rot. Bonds5

About (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 70000778) has the molecular formula C24H31Cl2F3N2O and a molecular weight of 491.43 g/mol. Its IUPAC name is (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID70000778
Molecular FormulaC24H31Cl2F3N2O
Molecular Weight491.43 g/mol
Exact Mass490.18
IUPAC Name(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CCC2.Cl.Cl
InChIInChI=1S/C24H29F3N2O.2ClH/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16;;/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3;2*1H/t20?,21-,23-;;/m0../s1
InChIKeyTWYPKBMUROMXAE-UCNSDJJMSA-N
XLogP6.10
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine
CID 44593634
N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 18677585
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
N-[(1-ethyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)methyl]-2-phenylpiperidin-3-amine
CID 91395388
(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
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 3025910
(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-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 70000778) is (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CCC2.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is TWYPKBMUROMXAE-UCNSDJJMSA-N. The full InChI is InChI=1S/C24H29F3N2O.2ClH/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16;;/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3;2*1H/t20?,21-,23-;;/m0../s1.
What are the key properties of (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
(2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 491.43 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[3-methoxy-8-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 70000778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).