1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C20H24F2N6 — CID 72837395

IUPAC1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H24F2N6/c1-2-28-19(13-27-10-7-23-14-27)24-25-20(28)16-5-8-26(9-6-16)12-15-3-4-17(21)18(22)11-15/h3-4,7,10-11,14,16H,2,5-6,8-9,12-13H2,1H3
InChIKeySOMUBQJXVXWYIR-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.20
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 72837395) has the molecular formula C20H24F2N6 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID72837395
Molecular FormulaC20H24F2N6
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H24F2N6/c1-2-28-19(13-27-10-7-23-14-27)24-25-20(28)16-5-8-26(9-6-16)12-15-3-4-17(21)18(22)11-15/h3-4,7,10-11,14,16H,2,5-6,8-9,12-13H2,1H3
InChIKeySOMUBQJXVXWYIR-UHFFFAOYSA-N
XLogP3.20
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 72837395) is 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is CCn1c(Cn2ccnc2)nnc1C1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is SOMUBQJXVXWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6/c1-2-28-19(13-27-10-7-23-14-27)24-25-20(28)16-5-8-26(9-6-16)12-15-3-4-17(21)18(22)11-15/h3-4,7,10-11,14,16H,2,5-6,8-9,12-13H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 386.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72837395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).