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

C48H45F3N8O7 — CID 155060279

IUPACN-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C48H45F3N8O7/c1-29-38(23-35(26-52-29)54-43(61)32-3-2-4-34(21-32)48(49,50)51)33-22-41(58-17-19-65-20-18-58)45(53-25-33)66-28-31-7-5-30(6-8-31)27-56-13-15-57(16-14-56)36-9-10-37-39(24-36)47(64)59(46(37)63)40-11-12-42(60)55-44(40)62/h2-10,21-26,40H,11-20,27-28H2,1H3,(H,54,61)(H,55,60,62)/t40-/m0/s1
InChIKeyHMBCNGXESPRVRV-FAIXQHPJSA-N
MW902.93 g/mol
LogP5.86
Rot. Bonds11

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

N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 155060279) has the molecular formula C48H45F3N8O7 and a molecular weight of 902.93 g/mol. Its IUPAC name is N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID155060279
Molecular FormulaC48H45F3N8O7
Molecular Weight902.93 g/mol
Exact Mass902.34
IUPAC NameN-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)cc2)c(N2CCOCC2)c1
InChIInChI=1S/C48H45F3N8O7/c1-29-38(23-35(26-52-29)54-43(61)32-3-2-4-34(21-32)48(49,50)51)33-22-41(58-17-19-65-20-18-58)45(53-25-33)66-28-31-7-5-30(6-8-31)27-56-13-15-57(16-14-56)36-9-10-37-39(24-36)47(64)59(46(37)63)40-11-12-42(60)55-44(40)62/h2-10,21-26,40H,11-20,27-28H2,1H3,(H,54,61)(H,55,60,62)/t40-/m0/s1
InChIKeyHMBCNGXESPRVRV-FAIXQHPJSA-N
XLogP5.86
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 155060279) is N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCc2ccc(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)cc2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HMBCNGXESPRVRV-FAIXQHPJSA-N. The full InChI is InChI=1S/C48H45F3N8O7/c1-29-38(23-35(26-52-29)54-43(61)32-3-2-4-34(21-32)48(49,50)51)33-22-41(58-17-19-65-20-18-58)45(53-25-33)66-28-31-7-5-30(6-8-31)27-56-13-15-57(16-14-56)36-9-10-37-39(24-36)47(64)59(46(37)63)40-11-12-42(60)55-44(40)62/h2-10,21-26,40H,11-20,27-28H2,1H3,(H,54,61)(H,55,60,62)/t40-/m0/s1.
What are the key properties of N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 902.93 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155060279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).