3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol

C24H32F4N4O3 — CID 177364562

IUPAC3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.O=C1CCC(c2ccc(N3CCN(CC4CCNCC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C21H29FN4O2.C3H3F3O/c22-18-13-16(17-2-4-20(27)24-21(17)28)1-3-19(18)26-11-9-25(10-12-26)14-15-5-7-23-8-6-15;1-2(7)3(4,5)6/h1,3,13,15,17,23H,2,4-12,14H2,(H,24,27,28);7H,1H2
InChIKeyWXDWIDCFWSWCRT-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.09
Rot. Bonds4

About 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol

3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 177364562) has the molecular formula C24H32F4N4O3 and a molecular weight of 500.54 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
PubChem CID177364562
Molecular FormulaC24H32F4N4O3
Molecular Weight500.54 g/mol
Exact Mass500.24
IUPAC Name3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.O=C1CCC(c2ccc(N3CCN(CC4CCNCC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C21H29FN4O2.C3H3F3O/c22-18-13-16(17-2-4-20(27)24-21(17)28)1-3-19(18)26-11-9-25(10-12-26)14-15-5-7-23-8-6-15;1-2(7)3(4,5)6/h1,3,13,15,17,23H,2,4-12,14H2,(H,24,27,28);7H,1H2
InChIKeyWXDWIDCFWSWCRT-UHFFFAOYSA-N
XLogP3.09
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
3-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione
CID 166113557
3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide
CID 178081983
3-[4-[4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463482
3-[4-[4-[(ethenylamino)methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 178116403
3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175829694
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
3-[4-[4-[[(4-aminocyclohexyl)methylamino]methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463189
tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate
CID 171598618
1-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]ethanone
CID 120847538
N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-2-fluoro-5-methylbenzamide
CID 175911995

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol?
The IUPAC name of 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol (CID 177364562) is 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol.
What is the SMILES notation for 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol?
The canonical SMILES for 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol is C=C(O)C(F)(F)F.O=C1CCC(c2ccc(N3CCN(CC4CCNCC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol?
The InChIKey is WXDWIDCFWSWCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2.C3H3F3O/c22-18-13-16(17-2-4-20(27)24-21(17)28)1-3-19(18)26-11-9-25(10-12-26)14-15-5-7-23-8-6-15;1-2(7)3(4,5)6/h1,3,13,15,17,23H,2,4-12,14H2,(H,24,27,28);7H,1H2.
What are the key properties of 3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol?
3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 500.54 g/mol, XLogP of 3.09, 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-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 177364562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).