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

C29H29Cl2F4N3O5 — CID 87352720

IUPAC2-[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
SMILESCCC1C(CC(=O)O)CCCN1c1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(CC(F)(F)F)c2c1OC
InChIInChI=1S/C29H29Cl2F4N3O5/c1-3-22-15(9-23(39)40)5-4-8-38(22)25-21(32)11-18-24(27(25)43-2)37(14-29(33,34)35)13-19(26(18)41)28(42)36-12-16-6-7-17(30)10-20(16)31/h6-7,10-11,13,15,22H,3-5,8-9,12,14H2,1-2H3,(H,36,42)(H,39,40)
InChIKeyYTDMJHVGEKTQMZ-UHFFFAOYSA-N
MW646.47 g/mol
LogP6.42
Rot. Bonds9

About 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

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 (PubChem CID 87352720) has the molecular formula C29H29Cl2F4N3O5 and a molecular weight of 646.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID87352720
Molecular FormulaC29H29Cl2F4N3O5
Molecular Weight646.47 g/mol
Exact Mass645.14
IUPAC Name2-[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
SMILESCCC1C(CC(=O)O)CCCN1c1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(CC(F)(F)F)c2c1OC
InChIInChI=1S/C29H29Cl2F4N3O5/c1-3-22-15(9-23(39)40)5-4-8-38(22)25-21(32)11-18-24(27(25)43-2)37(14-29(33,34)35)13-19(26(18)41)28(42)36-12-16-6-7-17(30)10-20(16)31/h6-7,10-11,13,15,22H,3-5,8-9,12,14H2,1-2H3,(H,36,42)(H,39,40)
InChIKeyYTDMJHVGEKTQMZ-UHFFFAOYSA-N
XLogP6.42
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.47
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
[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
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
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
(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-[(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
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
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028018
N-[(2-chloro-4-methoxyphenyl)methyl]-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028070
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;1,1-difluoroethane
CID 143167266
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1C(CC(=O)O)CCCN1c1c(F)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3Cl)cn(CC(F)(F)F)c2c1OC.
What is the InChIKey of 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?
The InChIKey is YTDMJHVGEKTQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F4N3O5/c1-3-22-15(9-23(39)40)5-4-8-38(22)25-21(32)11-18-24(27(25)43-2)37(14-29(33,34)35)13-19(26(18)41)28(42)36-12-16-6-7-17(30)10-20(16)31/h6-7,10-11,13,15,22H,3-5,8-9,12,14H2,1-2H3,(H,36,42)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 646.47 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87352720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).