N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide

C32H26FN3O3S — CID 83277775

IUPACN-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)CCc4ccccc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C32H26FN3O3S/c1-21-7-12-25(13-8-21)35-29-30(32(39)36(31(29)38)26-16-10-23(33)11-17-26)40-27-18-14-24(15-19-27)34-28(37)20-9-22-5-3-2-4-6-22/h2-8,10-19,35H,9,20H2,1H3,(H,34,37)
InChIKeyLJARNAMDTCKLHW-UHFFFAOYSA-N
MW551.64 g/mol
LogP6.69
Rot. Bonds9

About N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide

N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide (PubChem CID 83277775) has the molecular formula C32H26FN3O3S and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide
PubChem CID83277775
Molecular FormulaC32H26FN3O3S
Molecular Weight551.64 g/mol
Exact Mass551.17
IUPAC NameN-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)CCc4ccccc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C32H26FN3O3S/c1-21-7-12-25(13-8-21)35-29-30(32(39)36(31(29)38)26-16-10-23(33)11-17-26)40-27-18-14-24(15-19-27)34-28(37)20-9-22-5-3-2-4-6-22/h2-8,10-19,35H,9,20H2,1H3,(H,34,37)
InChIKeyLJARNAMDTCKLHW-UHFFFAOYSA-N
XLogP6.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide (CID 83277775) is N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)CCc4ccccc4)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide?
The InChIKey is LJARNAMDTCKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3S/c1-21-7-12-25(13-8-21)35-29-30(32(39)36(31(29)38)26-16-10-23(33)11-17-26)40-27-18-14-24(15-19-27)34-28(37)20-9-22-5-3-2-4-6-22/h2-8,10-19,35H,9,20H2,1H3,(H,34,37).
What are the key properties of N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide?
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide has a molecular weight of 551.64 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 83277775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).