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

C43H46F3N3O — CID 21352470

IUPACN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C43H46F3N3O/c1-28-18-37(19-29(2)32(28)5)36-9-7-8-34(22-36)27-49(40-10-12-42(13-11-40)50-43(44,45)46)41-14-16-48(17-15-41)26-35-23-39(25-47-24-35)38-20-30(3)33(6)31(4)21-38/h7-13,18-25,41H,14-17,26-27H2,1-6H3
InChIKeyGGAHTCQJANTYGV-UHFFFAOYSA-N
MW677.85 g/mol
LogP10.84
Rot. Bonds9

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

N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352470) has the molecular formula C43H46F3N3O and a molecular weight of 677.85 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
PubChem CID21352470
Molecular FormulaC43H46F3N3O
Molecular Weight677.85 g/mol
Exact Mass677.36
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C43H46F3N3O/c1-28-18-37(19-29(2)32(28)5)36-9-7-8-34(22-36)27-49(40-10-12-42(13-11-40)50-43(44,45)46)41-14-16-48(17-15-41)26-35-23-39(25-47-24-35)38-20-30(3)33(6)31(4)21-38/h7-13,18-25,41H,14-17,26-27H2,1-6H3
InChIKeyGGAHTCQJANTYGV-UHFFFAOYSA-N
XLogP10.84
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Trifluoromethoxybenzyl)naphthalen-2-yl]pyridine
CID 25129120
1-(isoquinolin-5-ylmethyl)-N-(4-methoxyphenyl)piperidin-3-amine
CID 23723420
(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 46904871
1,1'-Bis(4-methoxyphenyl)-4,4'-bipyridinium
CID 1381384
3-[[4-(4-Fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 56662136
3-[(4-Phenoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 56669059
3-[[4-(2-Fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 56675992
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
3-(4-Methoxyphenyl)-8-[(3-pyridin-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 134787398
N-[4-(4-fluorophenyl)phenyl]-4-(4-methoxyphenyl)-N-(4-pyridin-4-ylphenyl)aniline
CID 102430685
N-[4-(4-fluorophenyl)phenyl]-4-(4-methoxyphenyl)-N-(4-pyridin-3-ylphenyl)aniline
CID 102430687

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 21352470) is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C)c1C.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is GGAHTCQJANTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N3O/c1-28-18-37(19-29(2)32(28)5)36-9-7-8-34(22-36)27-49(40-10-12-42(13-11-40)50-43(44,45)46)41-14-16-48(17-15-41)26-35-23-39(25-47-24-35)38-20-30(3)33(6)31(4)21-38/h7-13,18-25,41H,14-17,26-27H2,1-6H3.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 677.85 g/mol, XLogP of 10.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).