4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C23H17F4N3O3S — CID 59804155

About 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804155) has the molecular formula C23H17F4N3O3S and a molecular weight of 491.47 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 59804155
• Molecular Formula: C23H17F4N3O3S
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.09
• IUPAC Name: 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: COc1cc(/C=C2\SC(N3CC[C@@H](F)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C23H17F4N3O3S/c1-32-19-9-13(10-20-21(31)29-22(34-20)30-7-6-15(24)12-30)2-5-18(19)33-17-4-3-14(11-28)8-16(17)23(25,26)27/h2-5,8-10,15H,6-7,12H2,1H3/b20-10-/t15-/m1/s1
• InChIKey: HQDFNBIIRSAPNA-RKQRPNFGSA-N
• XLogP: 5.39
• TPSA: 74.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804155) is 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N3CC[C@@H](F)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is HQDFNBIIRSAPNA-RKQRPNFGSA-N. The full InChI is InChI=1S/C23H17F4N3O3S/c1-32-19-9-13(10-20-21(31)29-22(34-20)30-7-6-15(24)12-30)2-5-18(19)33-17-4-3-14(11-28)8-16(17)23(25,26)27/h2-5,8-10,15H,6-7,12H2,1H3/b20-10-/t15-/m1/s1.

What are the key properties of 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 491.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).