butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

C28H34F3N3O7 — CID 154731824

IUPACbutanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
SMILESO=C(O)CCC(=O)O.[2H]C([2H])([2H])Oc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3.C4H6O4/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27;5-3(6)1-2-4(7)8/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/i4D3;
InChIKeyCQBKFGJRAOXYIP-NXIGQQGZSA-N
MW584.61 g/mol
LogP5.85
Rot. Bonds13

About butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine (PubChem CID 154731824) has the molecular formula C28H34F3N3O7 and a molecular weight of 584.61 g/mol. Its IUPAC name is butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine.

Molecular Properties

Compound Namebutanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
PubChem CID154731824
Molecular FormulaC28H34F3N3O7
Molecular Weight584.61 g/mol
Exact Mass584.25
IUPAC Namebutanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
SMILESO=C(O)CCC(=O)O.[2H]C([2H])([2H])Oc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3.C4H6O4/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27;5-3(6)1-2-4(7)8/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/i4D3;
InChIKeyCQBKFGJRAOXYIP-NXIGQQGZSA-N
XLogP5.85
TPSA153.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The IUPAC name of butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine (CID 154731824) is butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine.
What is the SMILES notation for butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The canonical SMILES for butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine is O=C(O)CCC(=O)O.[2H]C([2H])([2H])Oc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.
What is the InChIKey of butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The InChIKey is CQBKFGJRAOXYIP-NXIGQQGZSA-N. The full InChI is InChI=1S/C24H28F3N3O3.C4H6O4/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27;5-3(6)1-2-4(7)8/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/i4D3;.
What are the key properties of butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine has a molecular weight of 584.61 g/mol, XLogP of 5.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine is sourced from PubChem (CID 154731824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).