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

C29H28F6N6O — CID 122423625

IUPAC2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(Oc3cncc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H28F6N6O/c30-28(31,32)20-2-8-27(38-16-20)41-11-9-40(10-12-41)23-14-25(18-37-17-23)42-24-6-4-21(5-7-24)39-22-3-1-19(15-36)26(13-22)29(33,34)35/h1-3,8,13-14,16-18,21,24,39H,4-7,9-12H2
InChIKeyPAJYCGVZELWFNQ-UHFFFAOYSA-N
MW590.57 g/mol
LogP6.51
Rot. Bonds6

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

2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile (PubChem CID 122423625) has the molecular formula C29H28F6N6O and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile
PubChem CID122423625
Molecular FormulaC29H28F6N6O
Molecular Weight590.57 g/mol
Exact Mass590.22
IUPAC Name2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(Oc3cncc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H28F6N6O/c30-28(31,32)20-2-8-27(38-16-20)41-11-9-40(10-12-41)23-14-25(18-37-17-23)42-24-6-4-21(5-7-24)39-22-3-1-19(15-36)26(13-22)29(33,34)35/h1-3,8,13-14,16-18,21,24,39H,4-7,9-12H2
InChIKeyPAJYCGVZELWFNQ-UHFFFAOYSA-N
XLogP6.51
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile with MolForge

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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
1-[2-Fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 44133362
5-[[5-(4-Methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507914
5-[[5-(4-Fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507928
5-[(5-Phenylpyrimidin-2-yl)amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507990
5-[[5-(3-Fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134508328
2-[5-Ethoxy-6-(6-methyl-pyridin-2-ylamino)-pyridin-3-yl]-benzonitrile
CID 11336477
2-[4-[4-(4-Methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 132523862
5-[[5-(4-Methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155518803
5-[[5-(3-Fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155531676
5-[[5-(2-Fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155536329
5-[[5-(4-Fluorophenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155551803

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile (CID 122423625) is 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile is N#Cc1ccc(NC2CCC(Oc3cncc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
The InChIKey is PAJYCGVZELWFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N6O/c30-28(31,32)20-2-8-27(38-16-20)41-11-9-40(10-12-41)23-14-25(18-37-17-23)42-24-6-4-21(5-7-24)39-22-3-1-19(15-36)26(13-22)29(33,34)35/h1-3,8,13-14,16-18,21,24,39H,4-7,9-12H2.
What are the key properties of 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile?
2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile has a molecular weight of 590.57 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 122423625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).