2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile

C31H31F6N5O — CID 134166943

IUPAC2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(Oc3cncc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H31F6N5O/c32-30(33,34)23-4-1-21(2-5-23)20-41-11-13-42(14-12-41)26-16-28(19-39-18-26)43-27-9-7-24(8-10-27)40-25-6-3-22(17-38)29(15-25)31(35,36)37/h1-6,15-16,18-19,24,27,40H,7-14,20H2
InChIKeyUWJRDEJUNFFUAP-UHFFFAOYSA-N
MW603.61 g/mol
LogP7.12
Rot. Bonds7

About 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile

2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile (PubChem CID 134166943) has the molecular formula C31H31F6N5O and a molecular weight of 603.61 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile
PubChem CID134166943
Molecular FormulaC31H31F6N5O
Molecular Weight603.61 g/mol
Exact Mass603.24
IUPAC Name2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(Oc3cncc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C31H31F6N5O/c32-30(33,34)23-4-1-21(2-5-23)20-41-11-13-42(14-12-41)26-16-28(19-39-18-26)43-27-9-7-24(8-10-27)40-25-6-3-22(17-38)29(15-25)31(35,36)37/h1-6,15-16,18-19,24,27,40H,7-14,20H2
InChIKeyUWJRDEJUNFFUAP-UHFFFAOYSA-N
XLogP7.12
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5-methoxypyridin-3-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 11697749
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-yl)pyridin-3-amine
CID 23646954
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
CID 127027039
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-4-ylmethyl)pyridin-3-amine
CID 23646946
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 23646947
4-[[2-(3-Pyridinyloxy)ethyl](2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11574618
4-[[4-[2-[4-(6-Methoxypyridin-3-yl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 49842546
3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
CID 59371560
4-[[4-[2-[4-(6-Methoxypyridin-3-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 67283039
3-(Pyrrolidin-2-ylmethoxy)-5-[4-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
CID 72273094
5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile
CID 89831223
4-[[4-[2-[4-(6-Methoxy-3-pyridinyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 91506391

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile (CID 134166943) is 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile is N#Cc1ccc(NC2CCC(Oc3cncc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
The InChIKey is UWJRDEJUNFFUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N5O/c32-30(33,34)23-4-1-21(2-5-23)20-41-11-13-42(14-12-41)26-16-28(19-39-18-26)43-27-9-7-24(8-10-27)40-25-6-3-22(17-38)29(15-25)31(35,36)37/h1-6,15-16,18-19,24,27,40H,7-14,20H2.
What are the key properties of 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile has a molecular weight of 603.61 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 134166943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).