bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate

C128H138BrF18N9O17 — CID 157395381

IUPACbis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate
SMILESCCN1CCC(=Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1.CCN1CCC(=O)CC1.CCN1CCC(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCC(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCC(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1.CCc1ccc(C(=O)OC)cc1C(F)(F)F.COC(=O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/2C34H34F3N3O4.C16H20F3NO2.C16H18F3NO2.C11H11F3O2.C10H8BrF3O2.C7H13NO/c2*1-2-40-13-10-19(11-14-40)15-20-3-4-21(16-26(20)34(35,36)37)27(41)18-25-31-24-17-22(5-7-28(24)44-32(25)31)43-29-9-12-38-33-23(29)6-8-30(42)39-33;2*1-2-20-7-5-11(6-8-20)9-12-3-4-13(15(21)22)10-14(12)16(17,18)19;1-3-7-4-5-8(10(15)16-2)6-9(7)11(12,13)14;1-16-9(15)6-2-3-7(5-11)8(4-6)10(12,13)14;1-2-8-5-3-7(9)4-6-8/h2*3-5,7,9,12,16-17,19,25,31-32H,2,6,8,10-11,13-15,18H2,1H3,(H,38,39,42);3-4,10-11H,2,5-9H2,1H3,(H,21,22);3-4,9-10H,2,5-8H2,1H3,(H,21,22);4-6H,3H2,1-2H3;2-4H,5H2,1H3;2-6H2,1H3/t2*25-,31-,32+;;;;;/m00...../s1
InChIKeyBMMVRWBTSWZKMA-JMHYKDTLSA-N
MW2496.43 g/mol
LogP28.29
Rot. Bonds28

About bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate

bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate (PubChem CID 157395381) has the molecular formula C128H138BrF18N9O17 and a molecular weight of 2496.43 g/mol. Its IUPAC name is bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate
PubChem CID157395381
Molecular FormulaC128H138BrF18N9O17
Molecular Weight2496.43 g/mol
Exact Mass2493.91
IUPAC Namebis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate
SMILESCCN1CCC(=Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1.CCN1CCC(=O)CC1.CCN1CCC(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCC(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCC(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1.CCc1ccc(C(=O)OC)cc1C(F)(F)F.COC(=O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/2C34H34F3N3O4.C16H20F3NO2.C16H18F3NO2.C11H11F3O2.C10H8BrF3O2.C7H13NO/c2*1-2-40-13-10-19(11-14-40)15-20-3-4-21(16-26(20)34(35,36)37)27(41)18-25-31-24-17-22(5-7-28(24)44-32(25)31)43-29-9-12-38-33-23(29)6-8-30(42)39-33;2*1-2-20-7-5-11(6-8-20)9-12-3-4-13(15(21)22)10-14(12)16(17,18)19;1-3-7-4-5-8(10(15)16-2)6-9(7)11(12,13)14;1-16-9(15)6-2-3-7(5-11)8(4-6)10(12,13)14;1-2-8-5-3-7(9)4-6-8/h2*3-5,7,9,12,16-17,19,25,31-32H,2,6,8,10-11,13-15,18H2,1H3,(H,38,39,42);3-4,10-11H,2,5-9H2,1H3,(H,21,22);3-4,9-10H,2,5-8H2,1H3,(H,21,22);4-6H,3H2,1-2H3;2-4H,5H2,1H3;2-6H2,1H3/t2*25-,31-,32+;;;;;/m00...../s1
InChIKeyBMMVRWBTSWZKMA-JMHYKDTLSA-N
XLogP28.29
TPSA315.51 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002496.43
LogP ≤ 528.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate?
The IUPAC name of bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate (CID 157395381) is bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate is CCN1CCC(=Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1.CCN1CCC(=O)CC1.CCN1CCC(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCC(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.CCN1CCC(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1.CCc1ccc(C(=O)OC)cc1C(F)(F)F.COC(=O)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate?
The InChIKey is BMMVRWBTSWZKMA-JMHYKDTLSA-N. The full InChI is InChI=1S/2C34H34F3N3O4.C16H20F3NO2.C16H18F3NO2.C11H11F3O2.C10H8BrF3O2.C7H13NO/c2*1-2-40-13-10-19(11-14-40)15-20-3-4-21(16-26(20)34(35,36)37)27(41)18-25-31-24-17-22(5-7-28(24)44-32(25)31)43-29-9-12-38-33-23(29)6-8-30(42)39-33;2*1-2-20-7-5-11(6-8-20)9-12-3-4-13(15(21)22)10-14(12)16(17,18)19;1-3-7-4-5-8(10(15)16-2)6-9(7)11(12,13)14;1-16-9(15)6-2-3-7(5-11)8(4-6)10(12,13)14;1-2-8-5-3-7(9)4-6-8/h2*3-5,7,9,12,16-17,19,25,31-32H,2,6,8,10-11,13-15,18H2,1H3,(H,38,39,42);3-4,10-11H,2,5-9H2,1H3,(H,21,22);3-4,9-10H,2,5-8H2,1H3,(H,21,22);4-6H,3H2,1-2H3;2-4H,5H2,1H3;2-6H2,1H3/t2*25-,31-,32+;;;;;/m00...../s1.
What are the key properties of bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate?
bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate has a molecular weight of 2496.43 g/mol, XLogP of 28.29, 28 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);1-ethylpiperidin-4-one;4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzoic acid;4-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzoic acid;methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate;methyl 4-ethyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 157395381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).