(1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide

C26H25ClFN3O3 — CID 169171729

IUPAC(1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
SMILESC#C[C@H](CC(N)=O)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(Cl)cc2)CC(CF)C1
InChIInChI=1S/C26H25ClFN3O3/c1-2-20(11-22(29)32)30-24(33)23-21-6-4-3-5-17(21)15-31(23)25(34)26(12-16(13-26)14-28)18-7-9-19(27)10-8-18/h1,3-10,16,20,23H,11-15H2,(H2,29,32)(H,30,33)/t16?,20-,23+,26?/m1/s1
InChIKeyJWWRCVVFJRNJKR-SORJIVFVSA-N
MW481.96 g/mol
LogP3.03
Rot. Bonds7

About (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide

(1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 169171729) has the molecular formula C26H25ClFN3O3 and a molecular weight of 481.96 g/mol. Its IUPAC name is (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID169171729
Molecular FormulaC26H25ClFN3O3
Molecular Weight481.96 g/mol
Exact Mass481.16
IUPAC Name(1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
SMILESC#C[C@H](CC(N)=O)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(Cl)cc2)CC(CF)C1
InChIInChI=1S/C26H25ClFN3O3/c1-2-20(11-22(29)32)30-24(33)23-21-6-4-3-5-17(21)15-31(23)25(34)26(12-16(13-26)14-28)18-7-9-19(27)10-8-18/h1,3-10,16,20,23H,11-15H2,(H2,29,32)(H,30,33)/t16?,20-,23+,26?/m1/s1
InChIKeyJWWRCVVFJRNJKR-SORJIVFVSA-N
XLogP3.03
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide (CID 169171729) is (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide is C#C[C@H](CC(N)=O)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(Cl)cc2)CC(CF)C1.
What is the InChIKey of (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is JWWRCVVFJRNJKR-SORJIVFVSA-N. The full InChI is InChI=1S/C26H25ClFN3O3/c1-2-20(11-22(29)32)30-24(33)23-21-6-4-3-5-17(21)15-31(23)25(34)26(12-16(13-26)14-28)18-7-9-19(27)10-8-18/h1,3-10,16,20,23H,11-15H2,(H2,29,32)(H,30,33)/t16?,20-,23+,26?/m1/s1.
What are the key properties of (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide?
(1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-2-[1-(4-chlorophenyl)-3-(fluoromethyl)cyclobutanecarbonyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 169171729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).