3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine

C21H34F3N3OS — CID 168907211

IUPAC3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine
SMILESCCS(=O)CC1CCCN(C2CCC(c3cc(C(F)(F)F)nn3C(C)C)CC2)C1
InChIInChI=1S/C21H34F3N3OS/c1-4-29(28)14-16-6-5-11-26(13-16)18-9-7-17(8-10-18)19-12-20(21(22,23)24)25-27(19)15(2)3/h12,15-18H,4-11,13-14H2,1-3H3
InChIKeyYSFDKGNXLLMUTO-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.99
Rot. Bonds6

About 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine

3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine (PubChem CID 168907211) has the molecular formula C21H34F3N3OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine.

Molecular Properties

Compound Name3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine
PubChem CID168907211
Molecular FormulaC21H34F3N3OS
Molecular Weight433.58 g/mol
Exact Mass433.24
IUPAC Name3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine
SMILESCCS(=O)CC1CCCN(C2CCC(c3cc(C(F)(F)F)nn3C(C)C)CC2)C1
InChIInChI=1S/C21H34F3N3OS/c1-4-29(28)14-16-6-5-11-26(13-16)18-9-7-17(8-10-18)19-12-20(21(22,23)24)25-27(19)15(2)3/h12,15-18H,4-11,13-14H2,1-3H3
InChIKeyYSFDKGNXLLMUTO-UHFFFAOYSA-N
XLogP4.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine?
The IUPAC name of 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine (CID 168907211) is 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine.
What is the SMILES notation for 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine?
The canonical SMILES for 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine is CCS(=O)CC1CCCN(C2CCC(c3cc(C(F)(F)F)nn3C(C)C)CC2)C1.
What is the InChIKey of 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine?
The InChIKey is YSFDKGNXLLMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3OS/c1-4-29(28)14-16-6-5-11-26(13-16)18-9-7-17(8-10-18)19-12-20(21(22,23)24)25-27(19)15(2)3/h12,15-18H,4-11,13-14H2,1-3H3.
What are the key properties of 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine?
3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine has a molecular weight of 433.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfinylmethyl)-1-[4-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexyl]piperidine is sourced from PubChem (CID 168907211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).