1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one

C20H29FN4O3 — CID 7442148

IUPAC1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cc(N3CCCC[C@@H]3C)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29FN4O3/c1-14(2)20(26)23-10-8-22(9-11-23)18-13-17(16(21)12-19(18)25(27)28)24-7-5-4-6-15(24)3/h12-15H,4-11H2,1-3H3/t15-/m0/s1
InChIKeyPWQVJYBPEORIEO-HNNXBMFYSA-N
MW392.48 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 7442148) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID7442148
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Name1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cc(N3CCCC[C@@H]3C)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29FN4O3/c1-14(2)20(26)23-10-8-22(9-11-23)18-13-17(16(21)12-19(18)25(27)28)24-7-5-4-6-15(24)3/h12-15H,4-11H2,1-3H3/t15-/m0/s1
InChIKeyPWQVJYBPEORIEO-HNNXBMFYSA-N
XLogP3.42
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
CID 107260082
[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
4-ethyl-7-[4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitro-N-propylanilino]-2,2-dimethylheptan-3-one
CID 163918700
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 87433394
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one (CID 7442148) is 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2cc(N3CCCC[C@@H]3C)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is PWQVJYBPEORIEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-14(2)20(26)23-10-8-22(9-11-23)18-13-17(16(21)12-19(18)25(27)28)24-7-5-4-6-15(24)3/h12-15H,4-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 392.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-5-[(2S)-2-methylpiperidin-1-yl]-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 7442148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).