N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

C41H48Cl3FN4 — CID 158631412

IUPACN-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCc1cc(-c2cncc(CN3CCC(N(Cc4cncc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)cc4)CC3)c2)cc(C)c1C.Cl.Cl.Cl
InChIInChI=1S/C41H45FN4.3ClH/c1-27-15-35(16-28(2)31(27)5)37-19-33(21-43-23-37)25-45-13-11-41(12-14-45)46(40-9-7-39(42)8-10-40)26-34-20-38(24-44-22-34)36-17-29(3)32(6)30(4)18-36;;;/h7-10,15-24,41H,11-14,25-26H2,1-6H3;3*1H
InChIKeyATYBMWQXFAWQEZ-UHFFFAOYSA-N
MW722.22 g/mol
LogP10.74
Rot. Bonds8

About N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 158631412) has the molecular formula C41H48Cl3FN4 and a molecular weight of 722.22 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
PubChem CID158631412
Molecular FormulaC41H48Cl3FN4
Molecular Weight722.22 g/mol
Exact Mass720.29
IUPAC NameN-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCc1cc(-c2cncc(CN3CCC(N(Cc4cncc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)cc4)CC3)c2)cc(C)c1C.Cl.Cl.Cl
InChIInChI=1S/C41H45FN4.3ClH/c1-27-15-35(16-28(2)31(27)5)37-19-33(21-43-23-37)25-45-13-11-41(12-14-45)46(40-9-7-39(42)8-10-40)26-34-20-38(24-44-22-34)36-17-29(3)32(6)30(4)18-36;;;/h7-10,15-24,41H,11-14,25-26H2,1-6H3;3*1H
InChIKeyATYBMWQXFAWQEZ-UHFFFAOYSA-N
XLogP10.74
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.22
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride with MolForge

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Related Compounds

N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352563
N-(3-methylphenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352531
N-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352403
N-(4-chlorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352445
N-(4-butoxyphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 20765914
N-(4-ethoxyphenyl)-N,1-bis[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 18174344
tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352589
1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 161333422
N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 160932241
N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352441
N-[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 162040484
N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 18174323

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The IUPAC name of N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 158631412) is N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.
What is the SMILES notation for N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The canonical SMILES for N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is Cc1cc(-c2cncc(CN3CCC(N(Cc4cncc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(F)cc4)CC3)c2)cc(C)c1C.Cl.Cl.Cl.
What is the InChIKey of N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The InChIKey is ATYBMWQXFAWQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN4.3ClH/c1-27-15-35(16-28(2)31(27)5)37-19-33(21-43-23-37)25-45-13-11-41(12-14-45)46(40-9-7-39(42)8-10-40)26-34-20-38(24-44-22-34)36-17-29(3)32(6)30(4)18-36;;;/h7-10,15-24,41H,11-14,25-26H2,1-6H3;3*1H.
What are the key properties of N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 722.22 g/mol, XLogP of 10.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 158631412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).