5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid

C26H18ClF4NO3 — CID 59508708

IUPAC5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@@](O)(c1cnc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C26H18ClF4NO3/c1-14(25(35,26(29,30)31)18-10-17-4-2-3-5-23(17)32-13-18)19-8-6-16(12-21(19)27)15-7-9-22(28)20(11-15)24(33)34/h2-14,35H,1H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyARTGSCMUXUARQL-DLUDVSRJSA-N
MW503.88 g/mol
LogP6.95
Rot. Bonds5

About 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 59508708) has the molecular formula C26H18ClF4NO3 and a molecular weight of 503.88 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID59508708
Molecular FormulaC26H18ClF4NO3
Molecular Weight503.88 g/mol
Exact Mass503.09
IUPAC Name5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid
SMILESC[C@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@@](O)(c1cnc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C26H18ClF4NO3/c1-14(25(35,26(29,30)31)18-10-17-4-2-3-5-23(17)32-13-18)19-8-6-16(12-21(19)27)15-7-9-22(28)20(11-15)24(33)34/h2-14,35H,1H3,(H,33,34)/t14-,25-/m1/s1
InChIKeyARTGSCMUXUARQL-DLUDVSRJSA-N
XLogP6.95
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(3-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252993
3-[[[(1R)-1-(3-chlorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288092
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 57394447
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 57394446
5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57399602
6-Chloro-2-[4-(2-chloro-3-pyridinyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 145967579
2-[4-(2-Chloro-3-pyridinyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 145967629
2-[4-(2-Chloro-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968283
2-(4-(2-Chloropyridin-3-yl)phenyl)-6-fluoro-3-methylquinoline-4-carboxylic acid
CID 145968438
6-Chloro-2-[4-(2-fluoro-3-pyridinyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 145968738
2-[4-(2-Chloro-3-pyridinyl)phenyl]-3,6-dimethylquinoline-4-carboxylic acid
CID 145968746
6-Chloro-2-(2'-Fluorobiphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid
CID 13960674

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid (CID 59508708) is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid is C[C@H](c1ccc(-c2ccc(F)c(C(=O)O)c2)cc1Cl)[C@@](O)(c1cnc2ccccc2c1)C(F)(F)F.
What is the InChIKey of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is ARTGSCMUXUARQL-DLUDVSRJSA-N. The full InChI is InChI=1S/C26H18ClF4NO3/c1-14(25(35,26(29,30)31)18-10-17-4-2-3-5-23(17)32-13-18)19-8-6-16(12-21(19)27)15-7-9-22(28)20(11-15)24(33)34/h2-14,35H,1H3,(H,33,34)/t14-,25-/m1/s1.
What are the key properties of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 503.88 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59508708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).