N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide

C51H42F3N9O8 — CID 154983711

IUPACN-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide
SMILESN#Cc1cnc2ccc(NC(=O)CCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2c1Nc1ccc(Oc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C51H42F3N9O8/c52-51(53,54)30-8-5-9-32(24-30)59-50(70)60-33-10-6-11-36(25-33)71-35-19-16-31(17-20-35)58-46-29(27-55)28-56-39-21-18-34(26-38(39)46)57-42(64)14-3-1-2-4-15-43(65)61-40-13-7-12-37-45(40)49(69)63(48(37)68)41-22-23-44(66)62-47(41)67/h5-13,16-21,24-26,28,41H,1-4,14-15,22-23H2,(H,56,58)(H,57,64)(H,61,65)(H2,59,60,70)(H,62,66,67)
InChIKeyRGGBMXUBMFRQQZ-UHFFFAOYSA-N
MW965.95 g/mol
LogP9.62
Rot. Bonds16

About N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide

N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide (PubChem CID 154983711) has the molecular formula C51H42F3N9O8 and a molecular weight of 965.95 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide
PubChem CID154983711
Molecular FormulaC51H42F3N9O8
Molecular Weight965.95 g/mol
Exact Mass965.31
IUPAC NameN-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide
SMILESN#Cc1cnc2ccc(NC(=O)CCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2c1Nc1ccc(Oc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C51H42F3N9O8/c52-51(53,54)30-8-5-9-32(24-30)59-50(70)60-33-10-6-11-36(25-33)71-35-19-16-31(17-20-35)58-46-29(27-55)28-56-39-21-18-34(26-38(39)46)57-42(64)14-3-1-2-4-15-43(65)61-40-13-7-12-37-45(40)49(69)63(48(37)68)41-22-23-44(66)62-47(41)67/h5-13,16-21,24-26,28,41H,1-4,14-15,22-23H2,(H,56,58)(H,57,64)(H,61,65)(H2,59,60,70)(H,62,66,67)
InChIKeyRGGBMXUBMFRQQZ-UHFFFAOYSA-N
XLogP9.62
TPSA240.82 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500965.95
LogP ≤ 59.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide with MolForge

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Related Compounds

7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide
CID 158176626
N-(4-anilinoquinolin-6-yl)-10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decanamide
CID 156535636
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-hydroxyhexanamide
CID 155292112
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-5-hydroxypentanamide
CID 155292111
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 155292086
4-anilino-6-[10-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]decylamino]-N-methylquinoline-3-carboxamide
CID 156535527
methyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutanoate
CID 10134792
6-amino-4-[4-[3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phenoxy]anilino]quinoline-3-carbonitrile
CID 158001514
4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide
CID 158373241
4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide
CID 159085325
4-(4-aminopiperidin-1-yl)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 156865627
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 153339653

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide?
The IUPAC name of N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide (CID 154983711) is N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide.
What is the SMILES notation for N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide?
The canonical SMILES for N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide is N#Cc1cnc2ccc(NC(=O)CCCCCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2c1Nc1ccc(Oc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide?
The InChIKey is RGGBMXUBMFRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42F3N9O8/c52-51(53,54)30-8-5-9-32(24-30)59-50(70)60-33-10-6-11-36(25-33)71-35-19-16-31(17-20-35)58-46-29(27-55)28-56-39-21-18-34(26-38(39)46)57-42(64)14-3-1-2-4-15-43(65)61-40-13-7-12-37-45(40)49(69)63(48(37)68)41-22-23-44(66)62-47(41)67/h5-13,16-21,24-26,28,41H,1-4,14-15,22-23H2,(H,56,58)(H,57,64)(H,61,65)(H2,59,60,70)(H,62,66,67).
What are the key properties of N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide?
N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide has a molecular weight of 965.95 g/mol, XLogP of 9.62, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]anilino]quinolin-6-yl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanediamide is sourced from PubChem (CID 154983711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).