3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid

C29H24ClF3N2O4 — CID 123572086

IUPAC3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1C1COCCN1C(=O)O
InChIInChI=1S/C29H24ClF3N2O4/c1-17-26(25-16-38-13-12-35(25)28(36)37)23-11-8-21(30)15-24(23)34-27(17)20-6-2-18(3-7-20)14-19-4-9-22(10-5-19)39-29(31,32)33/h2-11,15,25H,12-14,16H2,1H3,(H,36,37)
InChIKeyIZRVNTVPQPXCCU-UHFFFAOYSA-N
MW556.97 g/mol
LogP7.40
Rot. Bonds5

About 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid

3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid (PubChem CID 123572086) has the molecular formula C29H24ClF3N2O4 and a molecular weight of 556.97 g/mol. Its IUPAC name is 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid
PubChem CID123572086
Molecular FormulaC29H24ClF3N2O4
Molecular Weight556.97 g/mol
Exact Mass556.14
IUPAC Name3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1C1COCCN1C(=O)O
InChIInChI=1S/C29H24ClF3N2O4/c1-17-26(25-16-38-13-12-35(25)28(36)37)23-11-8-21(30)15-24(23)34-27(17)20-6-2-18(3-7-20)14-19-4-9-22(10-5-19)39-29(31,32)33/h2-11,15,25H,12-14,16H2,1H3,(H,36,37)
InChIKeyIZRVNTVPQPXCCU-UHFFFAOYSA-N
XLogP7.40
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid?
The IUPAC name of 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid (CID 123572086) is 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid.
What is the SMILES notation for 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid?
The canonical SMILES for 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1C1COCCN1C(=O)O.
What is the InChIKey of 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid?
The InChIKey is IZRVNTVPQPXCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N2O4/c1-17-26(25-16-38-13-12-35(25)28(36)37)23-11-8-21(30)15-24(23)34-27(17)20-6-2-18(3-7-20)14-19-4-9-22(10-5-19)39-29(31,32)33/h2-11,15,25H,12-14,16H2,1H3,(H,36,37).
What are the key properties of 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid?
3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid has a molecular weight of 556.97 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl]morpholine-4-carboxylic acid is sourced from PubChem (CID 123572086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).