[3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C15H16F2N4O2 — CID 118865506

IUPAC[3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)C2CO)c1
InChIInChI=1S/C15H16F2N4O2/c1-10-2-3-12(21-18-5-6-19-21)11(8-10)14(23)20-7-4-15(16,17)13(20)9-22/h2-3,5-6,8,13,22H,4,7,9H2,1H3
InChIKeyDRAQMQLQRPAFGK-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.42
Rot. Bonds3

About [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118865506) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118865506
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name[3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)C2CO)c1
InChIInChI=1S/C15H16F2N4O2/c1-10-2-3-12(21-18-5-6-19-21)11(8-10)14(23)20-7-4-15(16,17)13(20)9-22/h2-3,5-6,8,13,22H,4,7,9H2,1H3
InChIKeyDRAQMQLQRPAFGK-UHFFFAOYSA-N
XLogP1.42
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118865506) is [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)C2CO)c1.
What is the InChIKey of [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DRAQMQLQRPAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c1-10-2-3-12(21-18-5-6-19-21)11(8-10)14(23)20-7-4-15(16,17)13(20)9-22/h2-3,5-6,8,13,22H,4,7,9H2,1H3.
What are the key properties of [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 322.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118865506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).