N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

C42H48Cl3F3N4O7 — CID 18174069

IUPACN-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCOc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C42H45F3N4O7.3ClH/c1-50-36-19-29(20-37(51-2)40(36)54-5)31-17-28(23-46-24-31)26-49(32-7-9-34(10-8-32)56-42(43,44)45)33-12-15-48(16-13-33)25-27-11-14-47-35(18-27)30-21-38(52-3)41(55-6)39(22-30)53-4;;;/h7-11,14,17-24,33H,12-13,15-16,25-26H2,1-6H3;3*1H
InChIKeyULEWFPIFNAQYDU-UHFFFAOYSA-N
MW884.22 g/mol
LogP9.70
Rot. Bonds15

About N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 18174069) has the molecular formula C42H48Cl3F3N4O7 and a molecular weight of 884.22 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
PubChem CID18174069
Molecular FormulaC42H48Cl3F3N4O7
Molecular Weight884.22 g/mol
Exact Mass882.25
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCOc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C42H45F3N4O7.3ClH/c1-50-36-19-29(20-37(51-2)40(36)54-5)31-17-28(23-46-24-31)26-49(32-7-9-34(10-8-32)56-42(43,44)45)33-12-15-48(16-13-33)25-27-11-14-47-35(18-27)30-21-38(52-3)41(55-6)39(22-30)53-4;;;/h7-11,14,17-24,33H,12-13,15-16,25-26H2,1-6H3;3*1H
InChIKeyULEWFPIFNAQYDU-UHFFFAOYSA-N
XLogP9.70
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.22
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 18174069) is N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is COc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.Cl.Cl.Cl.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The InChIKey is ULEWFPIFNAQYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O7.3ClH/c1-50-36-19-29(20-37(51-2)40(36)54-5)31-17-28(23-46-24-31)26-49(32-7-9-34(10-8-32)56-42(43,44)45)33-12-15-48(16-13-33)25-27-11-14-47-35(18-27)30-21-38(52-3)41(55-6)39(22-30)53-4;;;/h7-11,14,17-24,33H,12-13,15-16,25-26H2,1-6H3;3*1H.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 884.22 g/mol, XLogP of 9.70, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 18174069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).