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

C18H27F2N5O — CID 120955495

IUPAC[3-(5-cyclohexyl-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(C3CCCCC3)n2)C1
InChIInChI=1S/C18H27F2N5O/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12/h12-14,21H,1-11H2,(H,22,23,24)
InChIKeyXGRYAZSCVSBWKN-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.56
Rot. Bonds3

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

[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone (PubChem CID 120955495) has the molecular formula C18H27F2N5O and a molecular weight of 367.44 g/mol. Its IUPAC name is [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone
PubChem CID120955495
Molecular FormulaC18H27F2N5O
Molecular Weight367.44 g/mol
Exact Mass367.22
IUPAC Name[3-(5-cyclohexyl-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(C3CCCCC3)n2)C1
InChIInChI=1S/C18H27F2N5O/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12/h12-14,21H,1-11H2,(H,22,23,24)
InChIKeyXGRYAZSCVSBWKN-UHFFFAOYSA-N
XLogP2.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
The IUPAC name of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone (CID 120955495) is [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone.
What is the SMILES notation for [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
The canonical SMILES for [3-(5-cyclohexyl-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(C3CCCCC3)n2)C1.
What is the InChIKey of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
The InChIKey is XGRYAZSCVSBWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N5O/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12/h12-14,21H,1-11H2,(H,22,23,24).
What are the key properties of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone?
[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone has a molecular weight of 367.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone is sourced from PubChem (CID 120955495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).