(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

C25H25ClFN3O4 — CID 162665474

IUPAC(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESO=C[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(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)/b9-7+/t18-,20-,22-/m1/s1
InChIKeyHXAHMXYAYHWWRI-SMTCTBDTSA-N
MW485.94 g/mol
LogP2.43
Rot. Bonds10

About (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (PubChem CID 162665474) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
PubChem CID162665474
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESO=C[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(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)/b9-7+/t18-,20-,22-/m1/s1
InChIKeyHXAHMXYAYHWWRI-SMTCTBDTSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (CID 162665474) is (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is O=C[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is HXAHMXYAYHWWRI-SMTCTBDTSA-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)/b9-7+/t18-,20-,22-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-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 (2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 162665474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).