7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C28H29ClF3N3O5S — CID 67383385

IUPAC7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1cc2c(C(=O)O)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1Cl
InChIInChI=1S/C28H29ClF3N3O5S/c1-41(38,39)24-14-20-23(15-22(24)29)33-26(17-3-2-4-18(13-17)28(30,31)32)21(25(20)27(36)37)16-34-7-5-19(6-8-34)35-9-11-40-12-10-35/h2-4,13-15,19H,5-12,16H2,1H3,(H,36,37)
InChIKeyKFNQAYJVYIPZRD-UHFFFAOYSA-N
MW612.07 g/mol
LogP4.97
Rot. Bonds6

About 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67383385) has the molecular formula C28H29ClF3N3O5S and a molecular weight of 612.07 g/mol. Its IUPAC name is 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67383385
Molecular FormulaC28H29ClF3N3O5S
Molecular Weight612.07 g/mol
Exact Mass611.15
IUPAC Name7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1cc2c(C(=O)O)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1Cl
InChIInChI=1S/C28H29ClF3N3O5S/c1-41(38,39)24-14-20-23(15-22(24)29)33-26(17-3-2-4-18(13-17)28(30,31)32)21(25(20)27(36)37)16-34-7-5-19(6-8-34)35-9-11-40-12-10-35/h2-4,13-15,19H,5-12,16H2,1H3,(H,36,37)
InChIKeyKFNQAYJVYIPZRD-UHFFFAOYSA-N
XLogP4.97
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.07
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67383385) is 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CS(=O)(=O)c1cc2c(C(=O)O)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1Cl.
What is the InChIKey of 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is KFNQAYJVYIPZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O5S/c1-41(38,39)24-14-20-23(15-22(24)29)33-26(17-3-2-4-18(13-17)28(30,31)32)21(25(20)27(36)37)16-34-7-5-19(6-8-34)35-9-11-40-12-10-35/h2-4,13-15,19H,5-12,16H2,1H3,(H,36,37).
What are the key properties of 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 612.07 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67383385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).