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BEKBMIOLLXGGER-UHFFFAOYSA-N

C20H18F3N3O — CID 118872342

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-26(12-10-13)19(27)18-15-6-2-4-8-17(15)24-25-18/h1-8,13H,9-12H2,(H,24,25)
InChIKeyBEKBMIOLLXGGER-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.60
Rot. Bonds2

About BEKBMIOLLXGGER-UHFFFAOYSA-N

BEKBMIOLLXGGER-UHFFFAOYSA-N (PubChem CID 118872342) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound NameBEKBMIOLLXGGER-UHFFFAOYSA-N
PubChem CID118872342
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-26(12-10-13)19(27)18-15-6-2-4-8-17(15)24-25-18/h1-8,13H,9-12H2,(H,24,25)
InChIKeyBEKBMIOLLXGGER-UHFFFAOYSA-N
XLogP4.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of BEKBMIOLLXGGER-UHFFFAOYSA-N?
The IUPAC name of BEKBMIOLLXGGER-UHFFFAOYSA-N (CID 118872342) is 1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for BEKBMIOLLXGGER-UHFFFAOYSA-N?
The canonical SMILES for BEKBMIOLLXGGER-UHFFFAOYSA-N is O=C(c1n[nH]c2ccccc12)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of BEKBMIOLLXGGER-UHFFFAOYSA-N?
The InChIKey is BEKBMIOLLXGGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-26(12-10-13)19(27)18-15-6-2-4-8-17(15)24-25-18/h1-8,13H,9-12H2,(H,24,25).
What are the key properties of BEKBMIOLLXGGER-UHFFFAOYSA-N?
BEKBMIOLLXGGER-UHFFFAOYSA-N has a molecular weight of 373.38 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for BEKBMIOLLXGGER-UHFFFAOYSA-N is sourced from PubChem (CID 118872342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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