1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C20H25F2N5O — CID 45245074

IUPAC1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C20H25F2N5O/c21-18-3-1-2-17(20(18)22)10-25-7-4-15(5-8-25)16-6-9-26(11-16)19(28)12-27-14-23-13-24-27/h1-3,13-16H,4-12H2
InChIKeyOZTNSZPODYXPRN-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.32
Rot. Bonds5

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

1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 45245074) has the molecular formula C20H25F2N5O and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID45245074
Molecular FormulaC20H25F2N5O
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C20H25F2N5O/c21-18-3-1-2-17(20(18)22)10-25-7-4-15(5-8-25)16-6-9-26(11-16)19(28)12-27-14-23-13-24-27/h1-3,13-16H,4-12H2
InChIKeyOZTNSZPODYXPRN-UHFFFAOYSA-N
XLogP2.32
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 45245074) is 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is OZTNSZPODYXPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O/c21-18-3-1-2-17(20(18)22)10-25-7-4-15(5-8-25)16-6-9-26(11-16)19(28)12-27-14-23-13-24-27/h1-3,13-16H,4-12H2.
What are the key properties of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 389.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 45245074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).