2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone

C19H27F2N5O2 — CID 167859833

IUPAC2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CC(F)(F)C1)N1CCC(C2CCCN(C(=O)Cn3cncn3)C2)C1
InChIInChI=1S/C19H27F2N5O2/c20-19(21)7-14(8-19)6-17(27)25-5-3-16(10-25)15-2-1-4-24(9-15)18(28)11-26-13-22-12-23-26/h12-16H,1-11H2
InChIKeyVJBVPXDDJZDGOS-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.80
Rot. Bonds5

About 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone

2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 167859833) has the molecular formula C19H27F2N5O2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID167859833
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CC(F)(F)C1)N1CCC(C2CCCN(C(=O)Cn3cncn3)C2)C1
InChIInChI=1S/C19H27F2N5O2/c20-19(21)7-14(8-19)6-17(27)25-5-3-16(10-25)15-2-1-4-24(9-15)18(28)11-26-13-22-12-23-26/h12-16H,1-11H2
InChIKeyVJBVPXDDJZDGOS-UHFFFAOYSA-N
XLogP1.80
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone (CID 167859833) is 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone is O=C(CC1CC(F)(F)C1)N1CCC(C2CCCN(C(=O)Cn3cncn3)C2)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VJBVPXDDJZDGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O2/c20-19(21)7-14(8-19)6-17(27)25-5-3-16(10-25)15-2-1-4-24(9-15)18(28)11-26-13-22-12-23-26/h12-16H,1-11H2.
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone?
2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 395.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-[3-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167859833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).