4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid

C26H20Cl2F3N3O5 — CID 25159258

IUPAC4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid
SMILESCOc1ccc(Cl)cc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C26H20Cl2F3N3O5/c1-34(20-9-15(27)5-6-21(20)38-2)25(37)17-10-16(19(28)11-22(17)39-7-3-4-24(35)36)18-13-33-23(26(29,30)31)8-14(18)12-32/h5-6,8-11,13H,3-4,7H2,1-2H3,(H,35,36)
InChIKeyCLQGTLUBSMXCDA-UHFFFAOYSA-N
MW582.36 g/mol
LogP6.47
Rot. Bonds9

About 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid

4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid (PubChem CID 25159258) has the molecular formula C26H20Cl2F3N3O5 and a molecular weight of 582.36 g/mol. Its IUPAC name is 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid
PubChem CID25159258
Molecular FormulaC26H20Cl2F3N3O5
Molecular Weight582.36 g/mol
Exact Mass581.07
IUPAC Name4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid
SMILESCOc1ccc(Cl)cc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C26H20Cl2F3N3O5/c1-34(20-9-15(27)5-6-21(20)38-2)25(37)17-10-16(19(28)11-22(17)39-7-3-4-24(35)36)18-13-33-23(26(29,30)31)8-14(18)12-32/h5-6,8-11,13H,3-4,7H2,1-2H3,(H,35,36)
InChIKeyCLQGTLUBSMXCDA-UHFFFAOYSA-N
XLogP6.47
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.36
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid?
The IUPAC name of 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid (CID 25159258) is 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid is COc1ccc(Cl)cc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O.
What is the InChIKey of 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid?
The InChIKey is CLQGTLUBSMXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O5/c1-34(20-9-15(27)5-6-21(20)38-2)25(37)17-10-16(19(28)11-22(17)39-7-3-4-24(35)36)18-13-33-23(26(29,30)31)8-14(18)12-32/h5-6,8-11,13H,3-4,7H2,1-2H3,(H,35,36).
What are the key properties of 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid?
4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid has a molecular weight of 582.36 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]phenoxy]butanoic acid is sourced from PubChem (CID 25159258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).