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

C30H29F6N5O — CID 158697756

IUPAC2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCC(Oc3cncc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H29F6N5O/c31-29(32,33)23-5-8-28(39-17-23)41-11-9-40(10-12-41)24-15-26(19-38-18-24)42-25-6-2-20(3-7-25)13-21-1-4-22(16-37)27(14-21)30(34,35)36/h1,4-5,8,14-15,17-20,25H,2-3,6-7,9-13H2
InChIKeyCFHPWKKVBNJANQ-UHFFFAOYSA-N
MW589.58 g/mol
LogP6.89
Rot. Bonds6

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

2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile (PubChem CID 158697756) has the molecular formula C30H29F6N5O and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
PubChem CID158697756
Molecular FormulaC30H29F6N5O
Molecular Weight589.58 g/mol
Exact Mass589.23
IUPAC Name2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCC(Oc3cncc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H29F6N5O/c31-29(32,33)23-5-8-28(39-17-23)41-11-9-40(10-12-41)24-15-26(19-38-18-24)42-25-6-2-20(3-7-25)13-21-1-4-22(16-37)27(14-21)30(34,35)36/h1,4-5,8,14-15,17-20,25H,2-3,6-7,9-13H2
InChIKeyCFHPWKKVBNJANQ-UHFFFAOYSA-N
XLogP6.89
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-(Cyclopropylmethoxy)-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
CID 71295090
5-[2-[(5-Morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295339
5-[2-[[6-(3,4-dihydro-2H-pyran-6-yl)pyrazin-2-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295420
3-[1-[2-(1,1-Difluoroethyl)-5-fluorophenyl]ethoxy]-5-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridin-3-yl]pyridin-2-amine
CID 78320602
US11440899, Example 34
CID 138562127
US11440899, Example 35
CID 138562145
2-[4-[5-(5-Methoxy-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
CID 172438298
3-[[[5-[[3-Cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxypyridin-2-yl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 24882905
1-[4,4-Bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine
CID 54219234

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]methyl]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile (CID 158697756) is 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile is N#Cc1ccc(CC2CCC(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]methyl]benzonitrile?
The InChIKey is CFHPWKKVBNJANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O/c31-29(32,33)23-5-8-28(39-17-23)41-11-9-40(10-12-41)24-15-26(19-38-18-24)42-25-6-2-20(3-7-25)13-21-1-4-22(16-37)27(14-21)30(34,35)36/h1,4-5,8,14-15,17-20,25H,2-3,6-7,9-13H2.
What are the key properties of 2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile?
2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile has a molecular weight of 589.58 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]methyl]benzonitrile is sourced from PubChem (CID 158697756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).