3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid

C31H28ClF3N2O3 — CID 123170175

About 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid

3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123170175) has the molecular formula C31H28ClF3N2O3 and a molecular weight of 569.02 g/mol. Its IUPAC name is 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 123170175
• Molecular Formula: C31H28ClF3N2O3
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.17
• IUPAC Name: 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(C(=C(c2ncc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C31H28ClF3N2O3/c32-26-18-24(31(33,34)35)19-36-30(26)29(21-2-1-3-21)28(22-7-4-20(5-8-22)6-13-27(38)39)23-9-11-25(12-10-23)37-14-16-40-17-15-37/h4-13,18-19,21H,1-3,14-17H2,(H,38,39)
• InChIKey: AOILVSCVARXPFJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 123170175) is 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ncc(C(F)(F)F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1.

What is the InChIKey of 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is AOILVSCVARXPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2O3/c32-26-18-24(31(33,34)35)19-36-30(26)29(21-2-1-3-21)28(22-7-4-20(5-8-22)6-13-27(38)39)23-9-11-25(12-10-23)37-14-16-40-17-15-37/h4-13,18-19,21H,1-3,14-17H2,(H,38,39).

What are the key properties of 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?

3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 569.02 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123170175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).