[4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone

C15H17F2N5O — CID 174914265

IUPAC[4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone
SMILESCN(C)C1CN(C(=O)c2ccc(-n3ccnn3)cc2)CC1(F)F
InChIInChI=1S/C15H17F2N5O/c1-20(2)13-9-21(10-15(13,16)17)14(23)11-3-5-12(6-4-11)22-8-7-18-19-22/h3-8,13H,9-10H2,1-2H3
InChIKeyKGAFYJMOVMDKTQ-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.29
Rot. Bonds3

About [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone

[4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone (PubChem CID 174914265) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone
PubChem CID174914265
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name[4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone
SMILESCN(C)C1CN(C(=O)c2ccc(-n3ccnn3)cc2)CC1(F)F
InChIInChI=1S/C15H17F2N5O/c1-20(2)13-9-21(10-15(13,16)17)14(23)11-3-5-12(6-4-11)22-8-7-18-19-22/h3-8,13H,9-10H2,1-2H3
InChIKeyKGAFYJMOVMDKTQ-UHFFFAOYSA-N
XLogP1.29
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone (CID 174914265) is [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone is CN(C)C1CN(C(=O)c2ccc(-n3ccnn3)cc2)CC1(F)F.
What is the InChIKey of [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
The InChIKey is KGAFYJMOVMDKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O/c1-20(2)13-9-21(10-15(13,16)17)14(23)11-3-5-12(6-4-11)22-8-7-18-19-22/h3-8,13H,9-10H2,1-2H3.
What are the key properties of [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone?
[4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone has a molecular weight of 321.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-3,3-difluoropyrrolidin-1-yl]-[4-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 174914265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).