[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C23H23F3N4O4 — CID 162551357

IUPAC[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESC=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C23H23F3N4O4/c1-4-14(27)19-18(21(31)30-10-9-22(2,32)11-30)29-20(34-19)13-5-7-15(33-3)17-12(13)6-8-16(28-17)23(24,25)26/h4-8,14,32H,1,9-11,27H2,2-3H3/t14-,22?/m0/s1
InChIKeyXBONNNPWGTYKGH-XLEXHMCLSA-N
MW476.46 g/mol
LogP3.70
Rot. Bonds5

About [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 162551357) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID162551357
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESC=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C23H23F3N4O4/c1-4-14(27)19-18(21(31)30-10-9-22(2,32)11-30)29-20(34-19)13-5-7-15(33-3)17-12(13)6-8-16(28-17)23(24,25)26/h4-8,14,32H,1,9-11,27H2,2-3H3/t14-,22?/m0/s1
InChIKeyXBONNNPWGTYKGH-XLEXHMCLSA-N
XLogP3.70
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 162551357) is [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is C=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)N1CCC(C)(O)C1.
What is the InChIKey of [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is XBONNNPWGTYKGH-XLEXHMCLSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-4-14(27)19-18(21(31)30-10-9-22(2,32)11-30)29-20(34-19)13-5-7-15(33-3)17-12(13)6-8-16(28-17)23(24,25)26/h4-8,14,32H,1,9-11,27H2,2-3H3/t14-,22?/m0/s1.
What are the key properties of [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 476.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 162551357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).