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

C42H45F3N4O7 — CID 18174070

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
SMILESCOc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C42H45F3N4O7/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
InChIKeyIEXZOXRYHKFJSU-UHFFFAOYSA-N
MW774.84 g/mol
LogP8.43
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

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 (PubChem CID 18174070) has the molecular formula C42H45F3N4O7 and a molecular weight of 774.84 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.

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
PubChem CID18174070
Molecular FormulaC42H45F3N4O7
Molecular Weight774.84 g/mol
Exact Mass774.32
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
SMILESCOc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C42H45F3N4O7/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
InChIKeyIEXZOXRYHKFJSU-UHFFFAOYSA-N
XLogP8.43
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 18174070) 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.
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?
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 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.
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?
The InChIKey is IEXZOXRYHKFJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O7/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.
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?
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 has a molecular weight of 774.84 g/mol, XLogP of 8.43, 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 is sourced from PubChem (CID 18174070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).