N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine

C27H32F3N3O4 — CID 142818355

IUPACN-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
SMILESCOc1cc(C2=CC(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)=CCN2)cc(OC)c1OC
InChIInChI=1S/C27H32F3N3O4/c1-34-24-15-19(16-25(35-2)26(24)36-3)23-14-18(8-13-32-23)17-33(21-9-11-31-12-10-21)20-4-6-22(7-5-20)37-27(28,29)30/h4-8,14-16,21,31-32H,9-13,17H2,1-3H3
InChIKeyBNECXLHXMQLOBK-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.74
Rot. Bonds9

About N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine

N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine (PubChem CID 142818355) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
PubChem CID142818355
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
SMILESCOc1cc(C2=CC(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)=CCN2)cc(OC)c1OC
InChIInChI=1S/C27H32F3N3O4/c1-34-24-15-19(16-25(35-2)26(24)36-3)23-14-18(8-13-32-23)17-33(21-9-11-31-12-10-21)20-4-6-22(7-5-20)37-27(28,29)30/h4-8,14-16,21,31-32H,9-13,17H2,1-3H3
InChIKeyBNECXLHXMQLOBK-UHFFFAOYSA-N
XLogP4.74
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine (CID 142818355) is N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine is COc1cc(C2=CC(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)=CCN2)cc(OC)c1OC.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?
The InChIKey is BNECXLHXMQLOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-34-24-15-19(16-25(35-2)26(24)36-3)23-14-18(8-13-32-23)17-33(21-9-11-31-12-10-21)20-4-6-22(7-5-20)37-27(28,29)30/h4-8,14-16,21,31-32H,9-13,17H2,1-3H3.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?
N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine has a molecular weight of 519.56 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-N-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 142818355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).