4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine

C26H21Cl2F3N4O2 — CID 59240324

IUPAC4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C26H21Cl2F3N4O2/c27-21-2-1-3-22(28)25(21)35-19(14-23(33-35)26(29,30)31)16-37-20-7-4-17(5-8-20)18-6-9-24(32-15-18)34-10-12-36-13-11-34/h1-9,14-15H,10-13,16H2
InChIKeyCOLSLBIFPUAEDV-UHFFFAOYSA-N
MW549.38 g/mol
LogP6.68
Rot. Bonds6

About 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine

4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine (PubChem CID 59240324) has the molecular formula C26H21Cl2F3N4O2 and a molecular weight of 549.38 g/mol. Its IUPAC name is 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine
PubChem CID59240324
Molecular FormulaC26H21Cl2F3N4O2
Molecular Weight549.38 g/mol
Exact Mass548.10
IUPAC Name4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C26H21Cl2F3N4O2/c27-21-2-1-3-22(28)25(21)35-19(14-23(33-35)26(29,30)31)16-37-20-7-4-17(5-8-20)18-6-9-24(32-15-18)34-10-12-36-13-11-34/h1-9,14-15H,10-13,16H2
InChIKeyCOLSLBIFPUAEDV-UHFFFAOYSA-N
XLogP6.68
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine (CID 59240324) is 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine is FC(F)(F)c1cc(COc2ccc(-c3ccc(N4CCOCC4)nc3)cc2)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine?
The InChIKey is COLSLBIFPUAEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O2/c27-21-2-1-3-22(28)25(21)35-19(14-23(33-35)26(29,30)31)16-37-20-7-4-17(5-8-20)18-6-9-24(32-15-18)34-10-12-36-13-11-34/h1-9,14-15H,10-13,16H2.
What are the key properties of 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine?
4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine has a molecular weight of 549.38 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-2-pyridinyl]morpholine is sourced from PubChem (CID 59240324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).