4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H26ClF3N6O — CID 90075684

IUPAC4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(Oc3cc(N4CCN(c5ccc(Cl)cc5)CC4)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H26ClF3N6O/c28-20-2-5-21(6-3-20)36-11-13-37(14-12-36)25-16-26(34-18-33-25)38-23-7-9-35(10-8-23)22-4-1-19(17-32)24(15-22)27(29,30)31/h1-6,15-16,18,23H,7-14H2
InChIKeyNHRKTRMQTCMKPG-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.39
Rot. Bonds5

About 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90075684) has the molecular formula C27H26ClF3N6O and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90075684
Molecular FormulaC27H26ClF3N6O
Molecular Weight542.99 g/mol
Exact Mass542.18
IUPAC Name4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(Oc3cc(N4CCN(c5ccc(Cl)cc5)CC4)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H26ClF3N6O/c28-20-2-5-21(6-3-20)36-11-13-37(14-12-36)25-16-26(34-18-33-25)38-23-7-9-35(10-8-23)22-4-1-19(17-32)24(15-22)27(29,30)31/h1-6,15-16,18,23H,7-14H2
InChIKeyNHRKTRMQTCMKPG-UHFFFAOYSA-N
XLogP5.39
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334575
4-(4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile
CID 118545178
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334664
2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 171997060
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171996899
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 46911579

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 90075684) is 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(Oc3cc(N4CCN(c5ccc(Cl)cc5)CC4)ncn3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NHRKTRMQTCMKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O/c28-20-2-5-21(6-3-20)36-11-13-37(14-12-36)25-16-26(34-18-33-25)38-23-7-9-35(10-8-23)22-4-1-19(17-32)24(15-22)27(29,30)31/h1-6,15-16,18,23H,7-14H2.
What are the key properties of 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 542.99 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90075684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).