3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

C29H37F3N6O — CID 142544473

IUPAC3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(c2cnn(C3CCC(N4CCC4)CC3)c2)CC1
InChIInChI=1S/C29H37F3N6O/c1-36-27(19-39-26-5-2-4-23(16-26)29(30,31)32)34-35-28(36)21-8-6-20(7-9-21)22-17-33-38(18-22)25-12-10-24(11-13-25)37-14-3-15-37/h2,4-5,16-18,20-21,24-25H,3,6-15,19H2,1H3
InChIKeyHARUYNTUUSQHLY-UHFFFAOYSA-N
MW542.65 g/mol
LogP6.24
Rot. Bonds7

About 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (PubChem CID 142544473) has the molecular formula C29H37F3N6O and a molecular weight of 542.65 g/mol. Its IUPAC name is 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
PubChem CID142544473
Molecular FormulaC29H37F3N6O
Molecular Weight542.65 g/mol
Exact Mass542.30
IUPAC Name3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(c2cnn(C3CCC(N4CCC4)CC3)c2)CC1
InChIInChI=1S/C29H37F3N6O/c1-36-27(19-39-26-5-2-4-23(16-26)29(30,31)32)34-35-28(36)21-8-6-20(7-9-21)22-17-33-38(18-22)25-12-10-24(11-13-25)37-14-3-15-37/h2,4-5,16-18,20-21,24-25H,3,6-15,19H2,1H3
InChIKeyHARUYNTUUSQHLY-UHFFFAOYSA-N
XLogP6.24
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The IUPAC name of 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (CID 142544473) is 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(c2cnn(C3CCC(N4CCC4)CC3)c2)CC1.
What is the InChIKey of 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The InChIKey is HARUYNTUUSQHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O/c1-36-27(19-39-26-5-2-4-23(16-26)29(30,31)32)34-35-28(36)21-8-6-20(7-9-21)22-17-33-38(18-22)25-12-10-24(11-13-25)37-14-3-15-37/h2,4-5,16-18,20-21,24-25H,3,6-15,19H2,1H3.
What are the key properties of 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole has a molecular weight of 542.65 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(azetidin-1-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is sourced from PubChem (CID 142544473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).