4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

C50H59BrF6N8O2 — CID 161377776

IUPAC4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2cncc(OC3CCC(Cc4ccc(C#N)c(C(F)(F)F)c4)CC3)c2)CC1.CN1CCNCC1.N#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O.C20H18BrF3N2O.C5H12N2/c1-31-8-10-32(11-9-31)21-14-23(17-30-16-21)33-22-6-3-18(4-7-22)12-19-2-5-20(15-29)24(13-19)25(26,27)28;21-16-9-18(12-26-11-16)27-17-5-2-13(3-6-17)7-14-1-4-15(10-25)19(8-14)20(22,23)24;1-7-4-2-6-3-5-7/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3;1,4,8-9,11-13,17H,2-3,5-7H2;6H,2-5H2,1H3
InChIKeyVRHMREUJMJUDQZ-UHFFFAOYSA-N
MW997.97 g/mol
LogP10.34
Rot. Bonds9

About 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile

4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 161377776) has the molecular formula C50H59BrF6N8O2 and a molecular weight of 997.97 g/mol. Its IUPAC name is 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID161377776
Molecular FormulaC50H59BrF6N8O2
Molecular Weight997.97 g/mol
Exact Mass996.38
IUPAC Name4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2cncc(OC3CCC(Cc4ccc(C#N)c(C(F)(F)F)c4)CC3)c2)CC1.CN1CCNCC1.N#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O.C20H18BrF3N2O.C5H12N2/c1-31-8-10-32(11-9-31)21-14-23(17-30-16-21)33-22-6-3-18(4-7-22)12-19-2-5-20(15-29)24(13-19)25(26,27)28;21-16-9-18(12-26-11-16)27-17-5-2-13(3-6-17)7-14-1-4-15(10-25)19(8-14)20(22,23)24;1-7-4-2-6-3-5-7/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3;1,4,8-9,11-13,17H,2-3,5-7H2;6H,2-5H2,1H3
InChIKeyVRHMREUJMJUDQZ-UHFFFAOYSA-N
XLogP10.34
TPSA113.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.97
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-(Trifluoromethyl)-4-[[4-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridin-3-yl]oxycyclohexyl]amino]benzonitrile
CID 134166943
3-Bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-bromo-5-(trifluoromethyl)pyridine;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
CID 158697751
Dichloromethane;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 158841853
3-Bromo-5-fluoropyridine;4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)methyl]-2-(trifluoromethyl)benzonitrile
CID 158859490
2-Bromo-5-(trifluoromethyl)pyridine;4-[[4-[(5-piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;2-(trifluoromethyl)-4-[[4-[[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]methyl]benzonitrile
CID 159850480
4-[[4-[(5-Piperazin-1-yl-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 158697754
4-[[4-[[5-(4-Methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 158697755
Sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine
CID 158748325

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile (CID 161377776) is 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is CN1CCN(c2cncc(OC3CCC(Cc4ccc(C#N)c(C(F)(F)F)c4)CC3)c2)CC1.CN1CCNCC1.N#Cc1ccc(CC2CCC(Oc3cncc(Br)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VRHMREUJMJUDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O.C20H18BrF3N2O.C5H12N2/c1-31-8-10-32(11-9-31)21-14-23(17-30-16-21)33-22-6-3-18(4-7-22)12-19-2-5-20(15-29)24(13-19)25(26,27)28;21-16-9-18(12-26-11-16)27-17-5-2-13(3-6-17)7-14-1-4-15(10-25)19(8-14)20(22,23)24;1-7-4-2-6-3-5-7/h2,5,13-14,16-18,22H,3-4,6-12H2,1H3;1,4,8-9,11-13,17H,2-3,5-7H2;6H,2-5H2,1H3.
What are the key properties of 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile?
4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 997.97 g/mol, XLogP of 10.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 161377776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).