2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide

C25H25ClFN3O4 — CID 75049992

IUPAC2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
SMILESO=CC(CC1CCNC1=O)NC(=O)C(Cc1ccccc1)NC(=O)C=Cc1ccc(Cl)cc1F
InChIInChI=1S/C25H25ClFN3O4/c26-19-8-6-17(21(27)14-19)7-9-23(32)30-22(12-16-4-2-1-3-5-16)25(34)29-20(15-31)13-18-10-11-28-24(18)33/h1-9,14-15,18,20,22H,10-13H2,(H,28,33)(H,29,34)(H,30,32)
InChIKeyHXAHMXYAYHWWRI-UHFFFAOYSA-N
MW485.94 g/mol
LogP2.43
Rot. Bonds10

About 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide

2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide (PubChem CID 75049992) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
PubChem CID75049992
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
SMILESO=CC(CC1CCNC1=O)NC(=O)C(Cc1ccccc1)NC(=O)C=Cc1ccc(Cl)cc1F
InChIInChI=1S/C25H25ClFN3O4/c26-19-8-6-17(21(27)14-19)7-9-23(32)30-22(12-16-4-2-1-3-5-16)25(34)29-20(15-31)13-18-10-11-28-24(18)33/h1-9,14-15,18,20,22H,10-13H2,(H,28,33)(H,29,34)(H,30,32)
InChIKeyHXAHMXYAYHWWRI-UHFFFAOYSA-N
XLogP2.43
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 72700618
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide
CID 164532065
2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide
CID 166840663
6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2H-chromene-3-carboxamide
CID 145343809
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide
CID 145343717
6-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 145343782
N-[3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]benzamide
CID 72700176
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide
CID 174217068
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
CID 145343826
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide
CID 174217106
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1H-indazole-3-carboxamide
CID 145343816
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide (CID 75049992) is 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide is O=CC(CC1CCNC1=O)NC(=O)C(Cc1ccccc1)NC(=O)C=Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide?
The InChIKey is HXAHMXYAYHWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c26-19-8-6-17(21(27)14-19)7-9-23(32)30-22(12-16-4-2-1-3-5-16)25(34)29-20(15-31)13-18-10-11-28-24(18)33/h1-9,14-15,18,20,22H,10-13H2,(H,28,33)(H,29,34)(H,30,32).
What are the key properties of 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide?
2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide has a molecular weight of 485.94 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 75049992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).