[3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate

C22H18F3NO3S — CID 68512962

About [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate

[3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate (PubChem CID 68512962) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate
• PubChem CID: 68512962
• Molecular Formula: C22H18F3NO3S
• Molecular Weight: 433.45 g/mol
• Exact Mass: 433.10
• IUPAC Name: [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate
• SMILES: Cc1cc(C=C(C(=O)OCc2cccc(C(F)(F)F)c2)C(O)c2cccnc2)cs1
• InChI: InChI=1S/C22H18F3NO3S/c1-14-8-16(13-30-14)10-19(20(27)17-5-3-7-26-11-17)21(28)29-12-15-4-2-6-18(9-15)22(23,24)25/h2-11,13,20,27H,12H2,1H3
• InChIKey: BWMVJIFZUPVJDM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.45
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate?

The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate (CID 68512962) is [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate.

What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate?

The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate is Cc1cc(C=C(C(=O)OCc2cccc(C(F)(F)F)c2)C(O)c2cccnc2)cs1.

What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate?

The InChIKey is BWMVJIFZUPVJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c1-14-8-16(13-30-14)10-19(20(27)17-5-3-7-26-11-17)21(28)29-12-15-4-2-6-18(9-15)22(23,24)25/h2-11,13,20,27H,12H2,1H3.

What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate?

[3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate has a molecular weight of 433.45 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 68512962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).