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

C44H47F3N2O — CID 21352465

IUPACN-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C44H47F3N2O/c1-29-21-39(22-30(2)33(29)5)37-11-7-9-35(25-37)27-48-19-17-42(18-20-48)49(41-13-15-43(16-14-41)50-44(45,46)47)28-36-10-8-12-38(26-36)40-23-31(3)34(6)32(4)24-40/h7-16,21-26,42H,17-20,27-28H2,1-6H3
InChIKeyAELCXDWVLOXZCS-UHFFFAOYSA-N
MW676.87 g/mol
LogP11.44
Rot. Bonds9

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

N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine (PubChem CID 21352465) has the molecular formula C44H47F3N2O and a molecular weight of 676.87 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine
PubChem CID21352465
Molecular FormulaC44H47F3N2O
Molecular Weight676.87 g/mol
Exact Mass676.36
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C44H47F3N2O/c1-29-21-39(22-30(2)33(29)5)37-11-7-9-35(25-37)27-48-19-17-42(18-20-48)49(41-13-15-43(16-14-41)50-44(45,46)47)28-36-10-8-12-38(26-36)40-23-31(3)34(6)32(4)24-40/h7-16,21-26,42H,17-20,27-28H2,1-6H3
InChIKeyAELCXDWVLOXZCS-UHFFFAOYSA-N
XLogP11.44
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
CID 53383662
4-benzyl-2-(2-ethylbenzyl)-1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
CID 53383663
(2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 53383665
8-[[3-(2,4-Difluorophenyl)phenyl]methyl]-3-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane
CID 134788462
1-(Biphenyl-2-ylmethyl)-4-(4-methoxyphenyl)piperazine
CID 71602585
N-benzyl-4-methoxy-N-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]aniline
CID 44287154
N-(anthracen-9-ylmethyl)-4-[4-(anthracen-9-ylmethylamino)phenoxy]aniline
CID 76328882
1-[2-(4-fluorophenyl)ethynyl]-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 56653937
1-(fluoromethyl)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 156774961
1-(4-Methoxyphenyl)-4-[3-(trifluoromethyl)benzyl]piperazine
CID 1069638
(S)-4'-(3,5-Di-tert-butyl-4-methoxyphenyl)-2,6-bis{3,3'',5,5''-tetrakis(trifluoromethyl)-[1,1':3',1''-terphenyl]-5'-yl}-3,5-dihydrospiro[dinaphtho-[2,1-c:1',2'-e]azepine-4,1'-piperazin]-1'-ium bromide
CID 70680531
4-methoxy-N-[(1R)-2,2,2-trifluoro-1-naphthalen-2-ylethyl]aniline
CID 101958316

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine (CID 21352465) is N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine is Cc1cc(-c2cccc(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,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
The InChIKey is AELCXDWVLOXZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N2O/c1-29-21-39(22-30(2)33(29)5)37-11-7-9-35(25-37)27-48-19-17-42(18-20-48)49(41-13-15-43(16-14-41)50-44(45,46)47)28-36-10-8-12-38(26-36)40-23-31(3)34(6)32(4)24-40/h7-16,21-26,42H,17-20,27-28H2,1-6H3.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine has a molecular weight of 676.87 g/mol, XLogP of 11.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).