4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline

C31H34F6N4O — CID 145126884

IUPAC4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline
SMILESFC(F)(F)Cc1ccc(NC2CCC(Oc3cncc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)CC2)cc1
InChIInChI=1S/C31H34F6N4O/c32-30(33,34)18-22-3-7-25(8-4-22)39-26-9-11-28(12-10-26)42-29-17-27(19-38-20-29)41-15-13-40(14-16-41)21-23-1-5-24(6-2-23)31(35,36)37/h1-8,17,19-20,26,28,39H,9-16,18,21H2
InChIKeyNAWVAPBTBIZILE-UHFFFAOYSA-N
MW592.63 g/mol
LogP7.33
Rot. Bonds8

About 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline

4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline (PubChem CID 145126884) has the molecular formula C31H34F6N4O and a molecular weight of 592.63 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline
PubChem CID145126884
Molecular FormulaC31H34F6N4O
Molecular Weight592.63 g/mol
Exact Mass592.26
IUPAC Name4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline
SMILESFC(F)(F)Cc1ccc(NC2CCC(Oc3cncc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)CC2)cc1
InChIInChI=1S/C31H34F6N4O/c32-30(33,34)18-22-3-7-25(8-4-22)39-26-9-11-28(12-10-26)42-29-17-27(19-38-20-29)41-15-13-40(14-16-41)21-23-1-5-24(6-2-23)31(35,36)37/h1-8,17,19-20,26,28,39H,9-16,18,21H2
InChIKeyNAWVAPBTBIZILE-UHFFFAOYSA-N
XLogP7.33
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]-4-nitro-3-(trifluoromethyl)aniline
CID 134166842
4-nitro-3-(trifluoromethyl)-N-[4-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-pyridinyl]oxy]cyclohexyl]aniline
CID 134166812
4-nitro-3-(trifluoromethyl)-N-[4-[[2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-4-pyridinyl]oxy]cyclohexyl]aniline
CID 134166845
N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
CID 24967850
2,2,2-trifluoro-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166961
2-cyclopentyl-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166814
N-ethyl-4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazine-1-carbothioamide
CID 134166894
1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]pentan-1-one
CID 122423617
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
(3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine
CID 118521646
N-[4-(aminomethyl)cyclohexyl]-4-(trifluoromethyl)aniline
CID 167459576

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline (CID 145126884) is 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline is FC(F)(F)Cc1ccc(NC2CCC(Oc3cncc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)CC2)cc1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline?
The InChIKey is NAWVAPBTBIZILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N4O/c32-30(33,34)18-22-3-7-25(8-4-22)39-26-9-11-28(12-10-26)42-29-17-27(19-38-20-29)41-15-13-40(14-16-41)21-23-1-5-24(6-2-23)31(35,36)37/h1-8,17,19-20,26,28,39H,9-16,18,21H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline?
4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline has a molecular weight of 592.63 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline is sourced from PubChem (CID 145126884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).