2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid

C28H21F4N3O3 — CID 11635020

IUPAC2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(CC(F)(F)F)C(=O)O)c2C#N)cc1
InChIInChI=1S/C28H21F4N3O3/c1-2-38-24-6-4-3-5-19(24)16-7-9-17(10-8-16)25-21(15-33)26(20-13-18(29)11-12-22(20)34-25)35-23(27(36)37)14-28(30,31)32/h3-13,23H,2,14H2,1H3,(H,34,35)(H,36,37)
InChIKeySTAUHDPRKSDZTQ-UHFFFAOYSA-N
MW523.49 g/mol
LogP6.80
Rot. Bonds8

About 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid

2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 11635020) has the molecular formula C28H21F4N3O3 and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid
PubChem CID11635020
Molecular FormulaC28H21F4N3O3
Molecular Weight523.49 g/mol
Exact Mass523.15
IUPAC Name2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(CC(F)(F)F)C(=O)O)c2C#N)cc1
InChIInChI=1S/C28H21F4N3O3/c1-2-38-24-6-4-3-5-19(24)16-7-9-17(10-8-16)25-21(15-33)26(20-13-18(29)11-12-22(20)34-25)35-23(27(36)37)14-28(30,31)32/h3-13,23H,2,14H2,1H3,(H,34,35)(H,36,37)
InChIKeySTAUHDPRKSDZTQ-UHFFFAOYSA-N
XLogP6.80
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid (CID 11635020) is 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC(CC(F)(F)F)C(=O)O)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is STAUHDPRKSDZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N3O3/c1-2-38-24-6-4-3-5-19(24)16-7-9-17(10-8-16)25-21(15-33)26(20-13-18(29)11-12-22(20)34-25)35-23(27(36)37)14-28(30,31)32/h3-13,23H,2,14H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid?
2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 523.49 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 11635020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).