3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride

C21H29ClFN5O3 — CID 178082091

IUPAC3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(Nc2ccc(N3CCN(C(=O)C4CCNCC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C21H28FN5O3.ClH/c22-16-13-15(24-17-2-4-19(28)25-20(17)29)1-3-18(16)26-9-11-27(12-10-26)21(30)14-5-7-23-8-6-14;/h1,3,13-14,17,23-24H,2,4-12H2,(H,25,28,29);1H
InChIKeyAEKXPRWTEZDWCA-UHFFFAOYSA-N
MW453.95 g/mol
LogP1.11
Rot. Bonds4

About 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride

3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride (PubChem CID 178082091) has the molecular formula C21H29ClFN5O3 and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
PubChem CID178082091
Molecular FormulaC21H29ClFN5O3
Molecular Weight453.95 g/mol
Exact Mass453.19
IUPAC Name3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(Nc2ccc(N3CCN(C(=O)C4CCNCC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C21H28FN5O3.ClH/c22-16-13-15(24-17-2-4-19(28)25-20(17)29)1-3-18(16)26-9-11-27(12-10-26)21(30)14-5-7-23-8-6-14;/h1,3,13-14,17,23-24H,2,4-12H2,(H,25,28,29);1H
InChIKeyAEKXPRWTEZDWCA-UHFFFAOYSA-N
XLogP1.11
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
3-[4-[4-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166168049
3-[3-fluoro-4-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590660
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
3-[3-fluoro-4-[3-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
CID 170953248
4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]oxypiperidine-1-carbaldehyde
CID 172589741
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261
3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 176706048

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride (CID 178082091) is 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride is Cl.O=C1CCC(Nc2ccc(N3CCN(C(=O)C4CCNCC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride?
The InChIKey is AEKXPRWTEZDWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3.ClH/c22-16-13-15(24-17-2-4-19(28)25-20(17)29)1-3-18(16)26-9-11-27(12-10-26)21(30)14-5-7-23-8-6-14;/h1,3,13-14,17,23-24H,2,4-12H2,(H,25,28,29);1H.
What are the key properties of 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride?
3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride has a molecular weight of 453.95 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 178082091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).