N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C42H46ClN3 — CID 21352441

IUPACN-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(Cl)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H46ClN3/c1-28-20-37(21-29(2)32(28)5)36-9-7-8-34(24-36)26-45-18-15-41(16-19-45)46(40-12-10-39(43)11-13-40)27-35-14-17-44-42(25-35)38-22-30(3)33(6)31(4)23-38/h7-14,17,20-25,41H,15-16,18-19,26-27H2,1-6H3
InChIKeySTKLTKKGBPTERJ-UHFFFAOYSA-N
MW628.30 g/mol
LogP10.59
Rot. Bonds8

About N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352441) has the molecular formula C42H46ClN3 and a molecular weight of 628.30 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID21352441
Molecular FormulaC42H46ClN3
Molecular Weight628.30 g/mol
Exact Mass627.34
IUPAC NameN-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(Cl)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H46ClN3/c1-28-20-37(21-29(2)32(28)5)36-9-7-8-34(24-36)26-45-18-15-41(16-19-45)46(40-12-10-39(43)11-13-40)27-35-14-17-44-42(25-35)38-22-30(3)33(6)31(4)23-38/h7-14,17,20-25,41H,15-16,18-19,26-27H2,1-6H3
InChIKeySTKLTKKGBPTERJ-UHFFFAOYSA-N
XLogP10.59
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.30
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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)-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-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174152
N,1-bis[[2-(4-chlorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 21352369
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
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-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-(3,4-difluorophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352403
1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane
CID 59037165
N-(4-methylphenyl)-N,1-bis[(2-phenyl-4-pyridinyl)methyl]piperidin-4-amine
CID 21352374
N-(3-methylphenyl)-N-[[4-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 162051714
N,1-bis[[2-(3,4-dimethylphenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 21352363

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of 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) is N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cccc(CN3CCC(N(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(Cl)cc4)CC3)c2)cc(C)c1C.
What is the InChIKey of N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is STKLTKKGBPTERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN3/c1-28-20-37(21-29(2)32(28)5)36-9-7-8-34(24-36)26-45-18-15-41(16-19-45)46(40-12-10-39(43)11-13-40)27-35-14-17-44-42(25-35)38-22-30(3)33(6)31(4)23-38/h7-14,17,20-25,41H,15-16,18-19,26-27H2,1-6H3.
What are the key properties of N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 628.30 g/mol, XLogP of 10.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).