N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride

C26H37Cl2F3N2O2 — CID 21300896

IUPACN-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride
SMILESCOC1(CCN(C)c2ccc(OC(C)C)cc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C26H35F3N2O2.2ClH/c1-20(2)33-24-11-9-23(10-12-24)30(3)16-13-25(32-4)14-17-31(18-15-25)19-21-5-7-22(8-6-21)26(27,28)29;;/h5-12,20H,13-19H2,1-4H3;2*1H
InChIKeyTUOLPBVTSKDYHJ-UHFFFAOYSA-N
MW537.49 g/mol
LogP6.84
Rot. Bonds9

About N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride

N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride (PubChem CID 21300896) has the molecular formula C26H37Cl2F3N2O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride
PubChem CID21300896
Molecular FormulaC26H37Cl2F3N2O2
Molecular Weight537.49 g/mol
Exact Mass536.22
IUPAC NameN-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride
SMILESCOC1(CCN(C)c2ccc(OC(C)C)cc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C26H35F3N2O2.2ClH/c1-20(2)33-24-11-9-23(10-12-24)30(3)16-13-25(32-4)14-17-31(18-15-25)19-21-5-7-22(8-6-21)26(27,28)29;;/h5-12,20H,13-19H2,1-4H3;2*1H
InChIKeyTUOLPBVTSKDYHJ-UHFFFAOYSA-N
XLogP6.84
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride?
The IUPAC name of N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride (CID 21300896) is N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride.
What is the SMILES notation for N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride?
The canonical SMILES for N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride is COC1(CCN(C)c2ccc(OC(C)C)cc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl.
What is the InChIKey of N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride?
The InChIKey is TUOLPBVTSKDYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2O2.2ClH/c1-20(2)33-24-11-9-23(10-12-24)30(3)16-13-25(32-4)14-17-31(18-15-25)19-21-5-7-22(8-6-21)26(27,28)29;;/h5-12,20H,13-19H2,1-4H3;2*1H.
What are the key properties of N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride?
N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride has a molecular weight of 537.49 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride is sourced from PubChem (CID 21300896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).