N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride

C43H48Cl2F3N3O7 — CID 18174096

IUPACN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C43H46F3N3O7.2ClH/c1-50-37-20-31(21-38(51-2)41(37)54-5)30-9-7-8-28(18-30)27-49(34-10-12-36(13-11-34)56-43(44,45)46)35-14-16-48(17-15-35)26-29-19-33(25-47-24-29)32-22-39(52-3)42(55-6)40(23-32)53-4;;/h7-13,18-25,35H,14-17,26-27H2,1-6H3;2*1H
InChIKeyJPBFJQKBEGHXJH-UHFFFAOYSA-N
MW846.77 g/mol
LogP9.88
Rot. Bonds15

About N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride

N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 18174096) has the molecular formula C43H48Cl2F3N3O7 and a molecular weight of 846.77 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID18174096
Molecular FormulaC43H48Cl2F3N3O7
Molecular Weight846.77 g/mol
Exact Mass845.28
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C43H46F3N3O7.2ClH/c1-50-37-20-31(21-38(51-2)41(37)54-5)30-9-7-8-28(18-30)27-49(34-10-12-36(13-11-34)56-43(44,45)46)35-14-16-48(17-15-35)26-29-19-33(25-47-24-29)32-22-39(52-3)42(55-6)40(23-32)53-4;;/h7-13,18-25,35H,14-17,26-27H2,1-6H3;2*1H
InChIKeyJPBFJQKBEGHXJH-UHFFFAOYSA-N
XLogP9.88
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.77
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride (CID 18174096) is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride is COc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is JPBFJQKBEGHXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N3O7.2ClH/c1-50-37-20-31(21-38(51-2)41(37)54-5)30-9-7-8-28(18-30)27-49(34-10-12-36(13-11-34)56-43(44,45)46)35-14-16-48(17-15-35)26-29-19-33(25-47-24-29)32-22-39(52-3)42(55-6)40(23-32)53-4;;/h7-13,18-25,35H,14-17,26-27H2,1-6H3;2*1H.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride?
N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 846.77 g/mol, XLogP of 9.88, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 18174096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).