[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

C20H22FN3O — CID 95590775

IUPAC[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCn1cc([C@H]2C[C@H]2C(=O)N2CCC(=Cc3cccc(F)c3)CC2)cn1
InChIInChI=1S/C20H22FN3O/c1-23-13-16(12-22-23)18-11-19(18)20(25)24-7-5-14(6-8-24)9-15-3-2-4-17(21)10-15/h2-4,9-10,12-13,18-19H,5-8,11H2,1H3/t18-,19-/m1/s1
InChIKeyXBLOQJVSFFDNCA-RTBURBONSA-N
MW339.41 g/mol
LogP3.37
Rot. Bonds3

About [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (PubChem CID 95590775) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
PubChem CID95590775
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCn1cc([C@H]2C[C@H]2C(=O)N2CCC(=Cc3cccc(F)c3)CC2)cn1
InChIInChI=1S/C20H22FN3O/c1-23-13-16(12-22-23)18-11-19(18)20(25)24-7-5-14(6-8-24)9-15-3-2-4-17(21)10-15/h2-4,9-10,12-13,18-19H,5-8,11H2,1H3/t18-,19-/m1/s1
InChIKeyXBLOQJVSFFDNCA-RTBURBONSA-N
XLogP3.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (CID 95590775) is [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is Cn1cc([C@H]2C[C@H]2C(=O)N2CCC(=Cc3cccc(F)c3)CC2)cn1.
What is the InChIKey of [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The InChIKey is XBLOQJVSFFDNCA-RTBURBONSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-23-13-16(12-22-23)18-11-19(18)20(25)24-7-5-14(6-8-24)9-15-3-2-4-17(21)10-15/h2-4,9-10,12-13,18-19H,5-8,11H2,1H3/t18-,19-/m1/s1.
What are the key properties of [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone has a molecular weight of 339.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methylidene]piperidin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 95590775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).