4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine

C14H21F2N7O — CID 154778884

IUPAC4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine
SMILESCOCCn1c(-c2ncn(C)n2)nnc1N1CCC(F)(F)CC1C
InChIInChI=1S/C14H21F2N7O/c1-10-8-14(15,16)4-5-22(10)13-19-18-12(23(13)6-7-24-3)11-17-9-21(2)20-11/h9-10H,4-8H2,1-3H3
InChIKeyIWCLQHMORAYZOM-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.34
Rot. Bonds5

About 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine

4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine (PubChem CID 154778884) has the molecular formula C14H21F2N7O and a molecular weight of 341.37 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine.

Molecular Properties

Compound Name4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine
PubChem CID154778884
Molecular FormulaC14H21F2N7O
Molecular Weight341.37 g/mol
Exact Mass341.18
IUPAC Name4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine
SMILESCOCCn1c(-c2ncn(C)n2)nnc1N1CCC(F)(F)CC1C
InChIInChI=1S/C14H21F2N7O/c1-10-8-14(15,16)4-5-22(10)13-19-18-12(23(13)6-7-24-3)11-17-9-21(2)20-11/h9-10H,4-8H2,1-3H3
InChIKeyIWCLQHMORAYZOM-UHFFFAOYSA-N
XLogP1.34
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine?
The IUPAC name of 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine (CID 154778884) is 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine.
What is the SMILES notation for 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine?
The canonical SMILES for 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine is COCCn1c(-c2ncn(C)n2)nnc1N1CCC(F)(F)CC1C.
What is the InChIKey of 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine?
The InChIKey is IWCLQHMORAYZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N7O/c1-10-8-14(15,16)4-5-22(10)13-19-18-12(23(13)6-7-24-3)11-17-9-21(2)20-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine?
4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine has a molecular weight of 341.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine is sourced from PubChem (CID 154778884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).