[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C23H25FN2O4 — CID 4131649

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
InChIInChI=1S/C23H25FN2O4/c1-15(21(28)26-20-11-9-19(10-12-20)25-16(2)27)30-22(29)23(13-3-4-14-23)17-5-7-18(24)8-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGXDJBIIPNNDOMH-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.17
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 4131649) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID4131649
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
InChIInChI=1S/C23H25FN2O4/c1-15(21(28)26-20-11-9-19(10-12-20)25-16(2)27)30-22(29)23(13-3-4-14-23)17-5-7-18(24)8-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGXDJBIIPNNDOMH-UHFFFAOYSA-N
XLogP4.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 4131649) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2(c3ccc(F)cc3)CCCC2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is GXDJBIIPNNDOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-15(21(28)26-20-11-9-19(10-12-20)25-16(2)27)30-22(29)23(13-3-4-14-23)17-5-7-18(24)8-6-17/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 4131649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).