4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid

C30H23F4N3O2 — CID 70327024

IUPAC4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc2c1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C30H23F4N3O2/c31-22-10-13-26-24(15-22)28(36-23-11-8-19(9-12-23)29(38)39)25(16-35)27(37-26)18-6-4-17(5-7-18)20-2-1-3-21(14-20)30(32,33)34/h1-7,10,13-15,19,23H,8-9,11-12H2,(H,36,37)(H,38,39)
InChIKeyZKVVFSIJPVJRRJ-UHFFFAOYSA-N
MW533.53 g/mol
LogP7.65
Rot. Bonds5

About 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid

4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 70327024) has the molecular formula C30H23F4N3O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID70327024
Molecular FormulaC30H23F4N3O2
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc2c1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C30H23F4N3O2/c31-22-10-13-26-24(15-22)28(36-23-11-8-19(9-12-23)29(38)39)25(16-35)27(37-26)18-6-4-17(5-7-18)20-2-1-3-21(14-20)30(32,33)34/h1-7,10,13-15,19,23H,8-9,11-12H2,(H,36,37)(H,38,39)
InChIKeyZKVVFSIJPVJRRJ-UHFFFAOYSA-N
XLogP7.65
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 70327024) is 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid is N#Cc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)nc2ccc(F)cc2c1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZKVVFSIJPVJRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N3O2/c31-22-10-13-26-24(15-22)28(36-23-11-8-19(9-12-23)29(38)39)25(16-35)27(37-26)18-6-4-17(5-7-18)20-2-1-3-21(14-20)30(32,33)34/h1-7,10,13-15,19,23H,8-9,11-12H2,(H,36,37)(H,38,39).
What are the key properties of 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 533.53 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-6-fluoro-2-[4-[3-(trifluoromethyl)phenyl]phenyl]quinolin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70327024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).