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

C42H45F3N4O — CID 21352462

IUPACN-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H45F3N4O/c1-27-17-35(18-28(2)31(27)5)37-21-34(23-46-24-37)26-49(38-7-9-40(10-8-38)50-42(43,44)45)39-12-15-48(16-13-39)25-33-11-14-47-41(22-33)36-19-29(3)32(6)30(4)20-36/h7-11,14,17-24,39H,12-13,15-16,25-26H2,1-6H3
InChIKeyIGPAQVMCOFPAOS-UHFFFAOYSA-N
MW678.84 g/mol
LogP10.23
Rot. Bonds9

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

N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352462) has the molecular formula C42H45F3N4O and a molecular weight of 678.84 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
PubChem CID21352462
Molecular FormulaC42H45F3N4O
Molecular Weight678.84 g/mol
Exact Mass678.35
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H45F3N4O/c1-27-17-35(18-28(2)31(27)5)37-21-34(23-46-24-37)26-49(38-7-9-40(10-8-38)50-42(43,44)45)39-12-15-48(16-13-39)25-33-11-14-47-41(22-33)36-19-29(3)32(6)30(4)20-36/h7-11,14,17-24,39H,12-13,15-16,25-26H2,1-6H3
InChIKeyIGPAQVMCOFPAOS-UHFFFAOYSA-N
XLogP10.23
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
CID 66829595
4-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
CID 73353356
1-(isoquinolin-5-ylmethyl)-N-(4-methoxyphenyl)piperidin-3-amine
CID 23723420
6-(4-(tert-Butyl)phenyl)-5-(4-methoxyphenyl)-4-phenyl-3-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341883
3-(4-(tert-Butyl)phenyl)-4-(4-methoxyphenyl)-5-phenyl-6-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341899
7-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 118539901
4-(4-Methoxyphenyl)-3-phenyl-7-(trifluoromethyl)isoquinoline
CID 102433056
2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
1-(4-Methoxyphenyl)-4-methyl-3-phenyl-2-[4-(trifluoromethyl)phenyl]pyrrole
CID 134951017
4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline
CID 135085460
6,6'-(4,4'-Di-tert-butyl-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908885
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-5'-methoxy-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908932

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 21352462) is N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cncc(CN(c3ccc(OC(F)(F)F)cc3)C3CCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is IGPAQVMCOFPAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O/c1-27-17-35(18-28(2)31(27)5)37-21-34(23-46-24-37)26-49(38-7-9-40(10-8-38)50-42(43,44)45)39-12-15-48(16-13-39)25-33-11-14-47-41(22-33)36-19-29(3)32(6)30(4)20-36/h7-11,14,17-24,39H,12-13,15-16,25-26H2,1-6H3.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 678.84 g/mol, XLogP of 10.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).