3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

C22H23F2N3O4 — CID 142810121

IUPAC3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
SMILESCCC(Nc1c(NC2=CCCC(C(=O)N(C)C)=C2O)c(=O)c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C22H23F2N3O4/c1-4-15(11-8-12(23)10-13(24)9-11)25-17-18(21(30)20(17)29)26-16-7-5-6-14(19(16)28)22(31)27(2)3/h7-10,15,25-26,28H,4-6H2,1-3H3
InChIKeyGDSOPJXGZLJOHG-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.11
Rot. Bonds7

About 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142810121) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
PubChem CID142810121
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
SMILESCCC(Nc1c(NC2=CCCC(C(=O)N(C)C)=C2O)c(=O)c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C22H23F2N3O4/c1-4-15(11-8-12(23)10-13(24)9-11)25-17-18(21(30)20(17)29)26-16-7-5-6-14(19(16)28)22(31)27(2)3/h7-10,15,25-26,28H,4-6H2,1-3H3
InChIKeyGDSOPJXGZLJOHG-UHFFFAOYSA-N
XLogP3.11
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[1-(Ethylamino)propyl]-6-(4-fluorophenyl)-4-hydroxy-1-methylpyridin-2-one
CID 70618772
3-[1-(Ethylamino)propyl]-6-(2-fluorophenyl)-4-hydroxy-1-methylpyridin-2-one
CID 70618785
3-[1-(Ethylamino)propyl]-6-(3-fluorophenyl)-4-hydroxy-1-methylpyridin-2-one
CID 70618818
(2Z)-4-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 89354774
4-[[(1R)-1-(4-fluorophenyl)ethyl]-methylcarbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid
CID 129054561
4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1H-pyridine-2-carboxylic acid
CID 172685729
5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carboxylic acid
CID 175935678
3-[1-(3-fluorophenyl)propylamino]-4-[(2-oxo-1H-pyridin-3-yl)amino]cyclobut-3-ene-1,2-dione
CID 49805494
1-ethyl-3-[(S)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54720750
1-ethyl-3-[(R)-(2-fluorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54720752
N-(2,6-difluorobenzyl)-4-[4-hydroxy-2-methyl-6-oxo-1(6H)-pyridinyl]butanamide
CID 75490808
(2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide
CID 143279587

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (CID 142810121) is 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is CCC(Nc1c(NC2=CCCC(C(=O)N(C)C)=C2O)c(=O)c1=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is GDSOPJXGZLJOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-4-15(11-8-12(23)10-13(24)9-11)25-17-18(21(30)20(17)29)26-16-7-5-6-14(19(16)28)22(31)27(2)3/h7-10,15,25-26,28H,4-6H2,1-3H3.
What are the key properties of 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?
3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142810121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).