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

C42H45F3N4O — CID 21352466

IUPACN-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cncc(CN3CCC(N(Cc4cncc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H45F3N4O/c1-27-15-35(16-28(2)31(27)5)37-19-33(21-46-23-37)25-48-13-11-40(12-14-48)49(39-7-9-41(10-8-39)50-42(43,44)45)26-34-20-38(24-47-22-34)36-17-29(3)32(6)30(4)18-36/h7-10,15-24,40H,11-14,25-26H2,1-6H3
InChIKeySRMRBOFJJLUJJD-UHFFFAOYSA-N
MW678.84 g/mol
LogP10.23
Rot. Bonds9

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

N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 21352466) has the molecular formula C42H45F3N4O and a molecular weight of 678.84 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
PubChem CID21352466
Molecular FormulaC42H45F3N4O
Molecular Weight678.84 g/mol
Exact Mass678.35
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cncc(CN3CCC(N(Cc4cncc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C42H45F3N4O/c1-27-15-35(16-28(2)31(27)5)37-19-33(21-46-23-37)25-48-13-11-40(12-14-48)49(39-7-9-41(10-8-39)50-42(43,44)45)26-34-20-38(24-47-22-34)36-17-29(3)32(6)30(4)18-36/h7-10,15-24,40H,11-14,25-26H2,1-6H3
InChIKeySRMRBOFJJLUJJD-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-[3-(4-Trifluoromethoxybenzyl)naphthalen-2-yl]pyridine
CID 25129120
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
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
2-(4'-(Tert-butyl)-2'-(5-fluoropyridin-2-yl)-4-methoxy-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908933
2-[3-[Difluoro-(4-methoxyphenyl)methyl]-4-methylphenyl]pyridine
CID 162398388
2-[3-[Difluoro-(4-methoxyphenyl)methyl]-2,6-dimethylphenyl]pyridine
CID 162398390
[4-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone
CID 10122579
[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 10211742
N,1-bis[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 18174114

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 21352466) is N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is Cc1cc(-c2cncc(CN3CCC(N(Cc4cncc(-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[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is SRMRBOFJJLUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O/c1-27-15-35(16-28(2)31(27)5)37-19-33(21-46-23-37)25-48-13-11-40(12-14-48)49(39-7-9-41(10-8-39)50-42(43,44)45)26-34-20-38(24-47-22-34)36-17-29(3)32(6)30(4)18-36/h7-10,15-24,40H,11-14,25-26H2,1-6H3.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
N-[4-(trifluoromethoxy)phenyl]-N,1-bis[[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]-N,1-bis[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).