3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid

C27H22ClF3N2O5 — CID 142789746

About 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid

3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid (PubChem CID 142789746) has the molecular formula C27H22ClF3N2O5 and a molecular weight of 546.93 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid
• PubChem CID: 142789746
• Molecular Formula: C27H22ClF3N2O5
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.12
• IUPAC Name: 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid
• SMILES: CC#Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)NCc2ccccc2OC)c(OCCC(=O)O)cc1Cl
• InChI: InChI=1S/C27H22ClF3N2O5/c1-3-6-16-11-24(27(29,30)31)32-15-20(16)18-12-19(23(13-21(18)28)38-10-9-25(34)35)26(36)33-14-17-7-4-5-8-22(17)37-2/h4-5,7-8,11-13,15H,9-10,14H2,1-2H3,(H,33,36)(H,34,35)
• InChIKey: DJLMQJZZATZPDY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid?

The IUPAC name of 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid (CID 142789746) is 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid?

The canonical SMILES for 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid is CC#Cc1cc(C(F)(F)F)ncc1-c1cc(C(=O)NCc2ccccc2OC)c(OCCC(=O)O)cc1Cl.

What is the InChIKey of 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid?

The InChIKey is DJLMQJZZATZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O5/c1-3-6-16-11-24(27(29,30)31)32-15-20(16)18-12-19(23(13-21(18)28)38-10-9-25(34)35)26(36)33-14-17-7-4-5-8-22(17)37-2/h4-5,7-8,11-13,15H,9-10,14H2,1-2H3,(H,33,36)(H,34,35).

What are the key properties of 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid?

3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid has a molecular weight of 546.93 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 142789746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).