[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone

C15H21F2N5O — CID 120955325

IUPAC[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C15H21F2N5O/c16-15(17)6-11(18-8-15)14(23)22-5-1-2-10(7-22)13-19-12(20-21-13)9-3-4-9/h9-11,18H,1-8H2,(H,19,20,21)
InChIKeyVSJYCOGBGITCHM-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.39
Rot. Bonds3

About [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone

[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone (PubChem CID 120955325) has the molecular formula C15H21F2N5O and a molecular weight of 325.36 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone
PubChem CID120955325
Molecular FormulaC15H21F2N5O
Molecular Weight325.36 g/mol
Exact Mass325.17
IUPAC Name[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C15H21F2N5O/c16-15(17)6-11(18-8-15)14(23)22-5-1-2-10(7-22)13-19-12(20-21-13)9-3-4-9/h9-11,18H,1-8H2,(H,19,20,21)
InChIKeyVSJYCOGBGITCHM-UHFFFAOYSA-N
XLogP1.39
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
The IUPAC name of [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone (CID 120955325) is [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone.
What is the SMILES notation for [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
The canonical SMILES for [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone is O=C(C1CC(F)(F)CN1)N1CCCC(c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
The InChIKey is VSJYCOGBGITCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5O/c16-15(17)6-11(18-8-15)14(23)22-5-1-2-10(7-22)13-19-12(20-21-13)9-3-4-9/h9-11,18H,1-8H2,(H,19,20,21).
What are the key properties of [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone has a molecular weight of 325.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone is sourced from PubChem (CID 120955325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).