N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C49H50F3N9O8 — CID 135390057

IUPACN-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCCCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C49H50F3N9O8/c1-30-15-16-34(54-44(64)31-9-7-10-33(25-31)49(50,51)52)27-37(30)32-26-40(59-20-23-68-24-21-59)46(53-28-32)69-22-6-4-11-35-29-60(58-57-35)19-5-2-3-14-41(62)55-38-13-8-12-36-43(38)48(67)61(47(36)66)39-17-18-42(63)56-45(39)65/h7-10,12-13,15-16,25-29,39H,2-6,11,14,17-24H2,1H3,(H,54,64)(H,55,62)(H,56,63,65)
InChIKeyUAQXMCHEEWTXOR-UHFFFAOYSA-N
MW949.99 g/mol
LogP6.76
Rot. Bonds18

About N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 135390057) has the molecular formula C49H50F3N9O8 and a molecular weight of 949.99 g/mol. Its IUPAC name is N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID135390057
Molecular FormulaC49H50F3N9O8
Molecular Weight949.99 g/mol
Exact Mass949.37
IUPAC NameN-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCCCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1
InChIInChI=1S/C49H50F3N9O8/c1-30-15-16-34(54-44(64)31-9-7-10-33(25-31)49(50,51)52)27-37(30)32-26-40(59-20-23-68-24-21-59)46(53-28-32)69-22-6-4-11-35-29-60(58-57-35)19-5-2-3-14-41(62)55-38-13-8-12-36-43(38)48(67)61(47(36)66)39-17-18-42(63)56-45(39)65/h7-10,12-13,15-16,25-29,39H,2-6,11,14,17-24H2,1H3,(H,54,64)(H,55,62)(H,56,63,65)
InChIKeyUAQXMCHEEWTXOR-UHFFFAOYSA-N
XLogP6.76
TPSA207.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.99
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 135390057) is N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCCCc2cn(CCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c(N2CCOCC2)c1.
What is the InChIKey of N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UAQXMCHEEWTXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F3N9O8/c1-30-15-16-34(54-44(64)31-9-7-10-33(25-31)49(50,51)52)27-37(30)32-26-40(59-20-23-68-24-21-59)46(53-28-32)69-22-6-4-11-35-29-60(58-57-35)19-5-2-3-14-41(62)55-38-13-8-12-36-43(38)48(67)61(47(36)66)39-17-18-42(63)56-45(39)65/h7-10,12-13,15-16,25-29,39H,2-6,11,14,17-24H2,1H3,(H,54,64)(H,55,62)(H,56,63,65).
What are the key properties of N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 949.99 g/mol, XLogP of 6.76, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxohexyl]triazol-4-yl]butoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135390057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).