4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide

C24H27FN4O4 — CID 27890713

IUPAC4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CN2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C24H27FN4O4/c1-33-19-8-2-16(3-9-19)15-29-21(30)14-20(22(29)31)28-12-10-24(11-13-28,23(26)32)27-18-6-4-17(25)5-7-18/h2-9,20,27H,10-15H2,1H3,(H2,26,32)/t20-/m0/s1
InChIKeyJFSVKUJFHINTCE-FQEVSTJZSA-N
MW454.50 g/mol
LogP1.89
Rot. Bonds7

About 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide

4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 27890713) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
PubChem CID27890713
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CN2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C24H27FN4O4/c1-33-19-8-2-16(3-9-19)15-29-21(30)14-20(22(29)31)28-12-10-24(11-13-28,23(26)32)27-18-6-4-17(25)5-7-18/h2-9,20,27H,10-15H2,1H3,(H2,26,32)/t20-/m0/s1
InChIKeyJFSVKUJFHINTCE-FQEVSTJZSA-N
XLogP1.89
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoroanilino)-1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 5302557
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 7305351
1-(4-methoxyanilino)cycloheptane-1-carboxamide
CID 54889423
(3R)-3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41354537
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
(3R)-1-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2119966
methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 51613197
1-[(4-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5298834
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3603814
(3R)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1258456
N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 5083274
1-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2988908

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide (CID 27890713) is 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide is COc1ccc(CN2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1.
What is the InChIKey of 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
The InChIKey is JFSVKUJFHINTCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-33-19-8-2-16(3-9-19)15-29-21(30)14-20(22(29)31)28-12-10-24(11-13-28,23(26)32)27-18-6-4-17(25)5-7-18/h2-9,20,27H,10-15H2,1H3,(H2,26,32)/t20-/m0/s1.
What are the key properties of 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide?
4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-1-[(3S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 27890713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).