N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C40H39F3N8O6 — CID 155060331

IUPACN-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)CC2)c(N(C)C)c1
InChIInChI=1S/C40H39F3N8O6/c1-23-30(19-27(22-44-23)46-35(53)24-5-4-6-26(17-24)40(41,42)43)25-18-33(48(2)3)37(45-21-25)57-16-15-49-11-13-50(14-12-49)28-7-8-29-31(20-28)39(56)51(38(29)55)32-9-10-34(52)47-36(32)54/h4-8,17-22,32H,9-16H2,1-3H3,(H,46,53)(H,47,52,54)/t32-/m0/s1
InChIKeySLJINXPUYYOGBA-YTTGMZPUSA-N
MW784.80 g/mol
LogP4.39
Rot. Bonds10

About N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 155060331) has the molecular formula C40H39F3N8O6 and a molecular weight of 784.80 g/mol. Its IUPAC name is N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID155060331
Molecular FormulaC40H39F3N8O6
Molecular Weight784.80 g/mol
Exact Mass784.29
IUPAC NameN-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)CC2)c(N(C)C)c1
InChIInChI=1S/C40H39F3N8O6/c1-23-30(19-27(22-44-23)46-35(53)24-5-4-6-26(17-24)40(41,42)43)25-18-33(48(2)3)37(45-21-25)57-16-15-49-11-13-50(14-12-49)28-7-8-29-31(20-28)39(56)51(38(29)55)32-9-10-34(52)47-36(32)54/h4-8,17-22,32H,9-16H2,1-3H3,(H,46,53)(H,47,52,54)/t32-/m0/s1
InChIKeySLJINXPUYYOGBA-YTTGMZPUSA-N
XLogP4.39
TPSA157.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118870913
N-[5-[6-[(3S,4S)-3-methoxyoxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118887129
(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 163222696
(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 163222701
N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408059
N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408138
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90408156
N-[3-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408193

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 155060331) is N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)CC2)c(N(C)C)c1.
What is the InChIKey of N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SLJINXPUYYOGBA-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H39F3N8O6/c1-23-30(19-27(22-44-23)46-35(53)24-5-4-6-26(17-24)40(41,42)43)25-18-33(48(2)3)37(45-21-25)57-16-15-49-11-13-50(14-12-49)28-7-8-29-31(20-28)39(56)51(38(29)55)32-9-10-34(52)47-36(32)54/h4-8,17-22,32H,9-16H2,1-3H3,(H,46,53)(H,47,52,54)/t32-/m0/s1.
What are the key properties of N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 784.80 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(dimethylamino)-6-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155060331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).