5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C39H32ClF3N4O7 — CID 123388718

IUPAC5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccc(COc2cccc3c2c(O)c(C(=O)N(C)c2ccc(C(F)(F)F)cc2)c(=O)n3C)cc1
InChIInChI=1S/C39H32ClF3N4O7/c1-5-47(38(53)32-33(48)29-25(40)8-6-9-26(29)45(3)37(32)52)24-16-12-21(13-17-24)20-54-28-11-7-10-27-30(28)34(49)31(36(51)46(27)4)35(50)44(2)23-18-14-22(15-19-23)39(41,42)43/h6-19,48-49H,5,20H2,1-4H3
InChIKeyHFYGPVZXGOFSGA-UHFFFAOYSA-N
MW761.15 g/mol
LogP7.00
Rot. Bonds8

About 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 123388718) has the molecular formula C39H32ClF3N4O7 and a molecular weight of 761.15 g/mol. Its IUPAC name is 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID123388718
Molecular FormulaC39H32ClF3N4O7
Molecular Weight761.15 g/mol
Exact Mass760.19
IUPAC Name5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccc(COc2cccc3c2c(O)c(C(=O)N(C)c2ccc(C(F)(F)F)cc2)c(=O)n3C)cc1
InChIInChI=1S/C39H32ClF3N4O7/c1-5-47(38(53)32-33(48)29-25(40)8-6-9-26(29)45(3)37(32)52)24-16-12-21(13-17-24)20-54-28-11-7-10-27-30(28)34(49)31(36(51)46(27)4)35(50)44(2)23-18-14-22(15-19-23)39(41,42)43/h6-19,48-49H,5,20H2,1-4H3
InChIKeyHFYGPVZXGOFSGA-UHFFFAOYSA-N
XLogP7.00
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.15
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 123388718) is 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccc(COc2cccc3c2c(O)c(C(=O)N(C)c2ccc(C(F)(F)F)cc2)c(=O)n3C)cc1.
What is the InChIKey of 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is HFYGPVZXGOFSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClF3N4O7/c1-5-47(38(53)32-33(48)29-25(40)8-6-9-26(29)45(3)37(32)52)24-16-12-21(13-17-24)20-54-28-11-7-10-27-30(28)34(49)31(36(51)46(27)4)35(50)44(2)23-18-14-22(15-19-23)39(41,42)43/h6-19,48-49H,5,20H2,1-4H3.
What are the key properties of 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 761.15 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)-ethylamino]phenyl]methoxy]-4-hydroxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 123388718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).