4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine

C21H26F3N3S — CID 155536977

IUPAC4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
SMILESFC(F)(F)c1ccc(-c2cc(CN3CCSCC3)nn2C2CCCCC2)cc1
InChIInChI=1S/C21H26F3N3S/c22-21(23,24)17-8-6-16(7-9-17)20-14-18(15-26-10-12-28-13-11-26)25-27(20)19-4-2-1-3-5-19/h6-9,14,19H,1-5,10-13,15H2
InChIKeyAMKPOGIZBSYSRO-UHFFFAOYSA-N
MW409.52 g/mol
LogP5.62
Rot. Bonds4

About 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine

4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine (PubChem CID 155536977) has the molecular formula C21H26F3N3S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
PubChem CID155536977
Molecular FormulaC21H26F3N3S
Molecular Weight409.52 g/mol
Exact Mass409.18
IUPAC Name4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine
SMILESFC(F)(F)c1ccc(-c2cc(CN3CCSCC3)nn2C2CCCCC2)cc1
InChIInChI=1S/C21H26F3N3S/c22-21(23,24)17-8-6-16(7-9-17)20-14-18(15-26-10-12-28-13-11-26)25-27(20)19-4-2-1-3-5-19/h6-9,14,19H,1-5,10-13,15H2
InChIKeyAMKPOGIZBSYSRO-UHFFFAOYSA-N
XLogP5.62
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine (CID 155536977) is 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine is FC(F)(F)c1ccc(-c2cc(CN3CCSCC3)nn2C2CCCCC2)cc1.
What is the InChIKey of 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
The InChIKey is AMKPOGIZBSYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3S/c22-21(23,24)17-8-6-16(7-9-17)20-14-18(15-26-10-12-28-13-11-26)25-27(20)19-4-2-1-3-5-19/h6-9,14,19H,1-5,10-13,15H2.
What are the key properties of 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine?
4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine has a molecular weight of 409.52 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 155536977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).