N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride

C28H32ClF3N2O4 — CID 22557804

IUPACN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCOc1cc(-c2cccc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C28H31F3N2O4.ClH/c1-34-25-16-21(17-26(35-2)27(25)36-3)20-6-4-5-19(15-20)18-33(23-11-13-32-14-12-23)22-7-9-24(10-8-22)37-28(29,30)31;/h4-10,15-17,23,32H,11-14,18H2,1-3H3;1H
InChIKeyUWAYRPQFJOOPHC-UHFFFAOYSA-N
MW553.02 g/mol
LogP6.46
Rot. Bonds9

About N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride

N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 22557804) has the molecular formula C28H32ClF3N2O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
PubChem CID22557804
Molecular FormulaC28H32ClF3N2O4
Molecular Weight553.02 g/mol
Exact Mass552.20
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESCOc1cc(-c2cccc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C28H31F3N2O4.ClH/c1-34-25-16-21(17-26(35-2)27(25)36-3)20-6-4-5-19(15-20)18-33(23-11-13-32-14-12-23)22-7-9-24(10-8-22)37-28(29,30)31;/h4-10,15-17,23,32H,11-14,18H2,1-3H3;1H
InChIKeyUWAYRPQFJOOPHC-UHFFFAOYSA-N
XLogP6.46
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (CID 22557804) is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is COc1cc(-c2cccc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)c2)cc(OC)c1OC.Cl.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is UWAYRPQFJOOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O4.ClH/c1-34-25-16-21(17-26(35-2)27(25)36-3)20-6-4-5-19(15-20)18-33(23-11-13-32-14-12-23)22-7-9-24(10-8-22)37-28(29,30)31;/h4-10,15-17,23,32H,11-14,18H2,1-3H3;1H.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 553.02 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 22557804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).