bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline

C38H43F4N5O10 — CID 86610297

IUPACbis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C30H31F4N5O2.2C4H6O4/c1-40-21-16-19-4-3-9-35-28(19)24(17-21)39-14-12-37(13-15-39)20-7-10-38(11-8-20)23-6-5-22(31)27-25(41-2)18-26(30(32,33)34)36-29(23)27;2*5-3(6)1-2-4(7)8/h3-6,9,16-18,20H,7-8,10-15H2,1-2H3;2*1-2H2,(H,5,6)(H,7,8)
InChIKeyWVTQJLYSFRVPMD-UHFFFAOYSA-N
MW805.78 g/mol
LogP5.62
Rot. Bonds11

About bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline

bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline (PubChem CID 86610297) has the molecular formula C38H43F4N5O10 and a molecular weight of 805.78 g/mol. Its IUPAC name is bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Namebis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
PubChem CID86610297
Molecular FormulaC38H43F4N5O10
Molecular Weight805.78 g/mol
Exact Mass805.29
IUPAC Namebis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline
SMILESCOc1cc(N2CCN(C3CCN(c4ccc(F)c5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C30H31F4N5O2.2C4H6O4/c1-40-21-16-19-4-3-9-35-28(19)24(17-21)39-14-12-37(13-15-39)20-7-10-38(11-8-20)23-6-5-22(31)27-25(41-2)18-26(30(32,33)34)36-29(23)27;2*5-3(6)1-2-4(7)8/h3-6,9,16-18,20H,7-8,10-15H2,1-2H3;2*1-2H2,(H,5,6)(H,7,8)
InChIKeyWVTQJLYSFRVPMD-UHFFFAOYSA-N
XLogP5.62
TPSA203.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.78
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinoline
CID 59827333
[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate
CID 25028617
8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-5-methylidenequinolin-6-one
CID 59827335
8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]-6-methoxy-1H-quinolin-4-one
CID 25029539
3,4,5-trihydroxy-6-[8-[4-[1-(5-methylquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl]oxyoxane-2-carboxylic acid
CID 59827340
8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline
CID 143686547
ethane;8-[4-[4-(6-fluoro-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
CID 142006380
2-fluoro-8-[4-[4-(5-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinoline
CID 141191461
8-[4-[4-(1-benzothiophen-3-ylmethyl)cyclohexyl]piperazin-1-yl]-6-methoxyquinoline
CID 163826186
CID 159696333
CID 159696333
6-[5-fluoro-8-[4-[4-(6-methoxy-2-oxo-1H-quinolin-8-yl)piperazin-1-yl]piperidin-1-yl]quinolin-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25028169
8-[4-[1-(2-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]-10-methoxy-3,4-dihydro-[1,4]dioxocino[2,3-b]quinoline-2,5-dione
CID 141191458

Frequently Asked Questions

What is the IUPAC name of bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
The IUPAC name of bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline (CID 86610297) is bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
The canonical SMILES for bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline is COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
The InChIKey is WVTQJLYSFRVPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N5O2.2C4H6O4/c1-40-21-16-19-4-3-9-35-28(19)24(17-21)39-14-12-37(13-15-39)20-7-10-38(11-8-20)23-6-5-22(31)27-25(41-2)18-26(30(32,33)34)36-29(23)27;2*5-3(6)1-2-4(7)8/h3-6,9,16-18,20H,7-8,10-15H2,1-2H3;2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline?
bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline has a molecular weight of 805.78 g/mol, XLogP of 5.62, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butanedioic acid);5-fluoro-4-methoxy-8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 86610297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).