2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid

C28H28Cl2F4N4O5 — CID 11990619

IUPAC2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILESCOc1c(N2C[C@@H](C)N(CC(=O)O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(CC(F)(F)F)c12
InChIInChI=1S/C28H28Cl2F4N4O5/c1-14-9-36(10-15(2)38(14)12-22(39)40)24-21(31)7-18-23(26(24)43-3)37(13-28(32,33)34)11-19(25(18)41)27(42)35-8-16-4-5-17(29)6-20(16)30/h4-7,11,14-15H,8-10,12-13H2,1-3H3,(H,35,42)(H,39,40)/t14-,15+
InChIKeyAJCDASWVBLHRRM-GASCZTMLSA-N
MW647.45 g/mol
LogP4.93
Rot. Bonds8

About 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid

2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid (PubChem CID 11990619) has the molecular formula C28H28Cl2F4N4O5 and a molecular weight of 647.45 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid
PubChem CID11990619
Molecular FormulaC28H28Cl2F4N4O5
Molecular Weight647.45 g/mol
Exact Mass646.14
IUPAC Name2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILESCOc1c(N2C[C@@H](C)N(CC(=O)O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(CC(F)(F)F)c12
InChIInChI=1S/C28H28Cl2F4N4O5/c1-14-9-36(10-15(2)38(14)12-22(39)40)24-21(31)7-18-23(26(24)43-3)37(13-28(32,33)34)11-19(25(18)41)27(42)35-8-16-4-5-17(29)6-20(16)30/h4-7,11,14-15H,8-10,12-13H2,1-3H3,(H,35,42)(H,39,40)/t14-,15+
InChIKeyAJCDASWVBLHRRM-GASCZTMLSA-N
XLogP4.93
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid with MolForge

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-7-[(3S,5R)-3,5-dimethyl-4-(2-oxopropyl)piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028088
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028017
7-[(3S,5R)-4-(2-amino-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]quinoline-3-carboxamide
CID 59028051
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 66860083
2-[1-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2-ethylpiperidin-3-yl]acetic acid
CID 87352720
[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate
CID 87318855
7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59027984
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028069
7-[4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 66861047
(2S)-2-[[4-[1-cyclopropyl-3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2,6-dimethylpiperazine-1-carbonyl]amino]propanoic acid
CID 140530720
7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028075
ethyl 2-[(2R,6S)-4-[3-[[4-chloro-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl]-2-ethyl-6-methylpiperazin-1-yl]acetate
CID 71220347

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid (CID 11990619) is 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid is COc1c(N2C[C@@H](C)N(CC(=O)O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(CC(F)(F)F)c12.
What is the InChIKey of 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The InChIKey is AJCDASWVBLHRRM-GASCZTMLSA-N. The full InChI is InChI=1S/C28H28Cl2F4N4O5/c1-14-9-36(10-15(2)38(14)12-22(39)40)24-21(31)7-18-23(26(24)43-3)37(13-28(32,33)34)11-19(25(18)41)27(42)35-8-16-4-5-17(29)6-20(16)30/h4-7,11,14-15H,8-10,12-13H2,1-3H3,(H,35,42)(H,39,40)/t14-,15+.
What are the key properties of 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid?
2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid has a molecular weight of 647.45 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 11990619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).