4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine

C22H27F5N4O — CID 58456718

IUPAC4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1nc(C(F)(F)F)nc1CN1CCC(Oc2c(F)cc(C3CCCCC3)cc2F)CC1
InChIInChI=1S/C22H27F5N4O/c1-30-19(28-21(29-30)22(25,26)27)13-31-9-7-16(8-10-31)32-20-17(23)11-15(12-18(20)24)14-5-3-2-4-6-14/h11-12,14,16H,2-10,13H2,1H3
InChIKeyYDKDUDYEEBZGFS-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.20
Rot. Bonds5

About 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine

4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 58456718) has the molecular formula C22H27F5N4O and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID58456718
Molecular FormulaC22H27F5N4O
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1nc(C(F)(F)F)nc1CN1CCC(Oc2c(F)cc(C3CCCCC3)cc2F)CC1
InChIInChI=1S/C22H27F5N4O/c1-30-19(28-21(29-30)22(25,26)27)13-31-9-7-16(8-10-31)32-20-17(23)11-15(12-18(20)24)14-5-3-2-4-6-14/h11-12,14,16H,2-10,13H2,1H3
InChIKeyYDKDUDYEEBZGFS-UHFFFAOYSA-N
XLogP5.20
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine (CID 58456718) is 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine is Cn1nc(C(F)(F)F)nc1CN1CCC(Oc2c(F)cc(C3CCCCC3)cc2F)CC1.
What is the InChIKey of 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is YDKDUDYEEBZGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5N4O/c1-30-19(28-21(29-30)22(25,26)27)13-31-9-7-16(8-10-31)32-20-17(23)11-15(12-18(20)24)14-5-3-2-4-6-14/h11-12,14,16H,2-10,13H2,1H3.
What are the key properties of 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine?
4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 458.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexyl-2,6-difluorophenoxy)-1-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 58456718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).