N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide

C27H29F3N4O5S — CID 130312159

IUPACN-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide
SMILESCc1c(OCc2ccc(CN3CCN(SC(F)(F)F)CC3)cc2)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C27H29F3N4O5S/c1-18-21(26(38)34(17-35)22-9-10-24(36)31-25(22)37)3-2-4-23(18)39-16-20-7-5-19(6-8-20)15-32-11-13-33(14-12-32)40-27(28,29)30/h2-8,17,22H,9-16H2,1H3,(H,31,36,37)
InChIKeyDQYUPMBKNYWGMF-UHFFFAOYSA-N
MW578.61 g/mol
LogP3.26
Rot. Bonds9

About N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide

N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide (PubChem CID 130312159) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide
PubChem CID130312159
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide
SMILESCc1c(OCc2ccc(CN3CCN(SC(F)(F)F)CC3)cc2)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C27H29F3N4O5S/c1-18-21(26(38)34(17-35)22-9-10-24(36)31-25(22)37)3-2-4-23(18)39-16-20-7-5-19(6-8-20)15-32-11-13-33(14-12-32)40-27(28,29)30/h2-8,17,22H,9-16H2,1H3,(H,31,36,37)
InChIKeyDQYUPMBKNYWGMF-UHFFFAOYSA-N
XLogP3.26
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide (CID 130312159) is N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide is Cc1c(OCc2ccc(CN3CCN(SC(F)(F)F)CC3)cc2)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide?
The InChIKey is DQYUPMBKNYWGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c1-18-21(26(38)34(17-35)22-9-10-24(36)31-25(22)37)3-2-4-23(18)39-16-20-7-5-19(6-8-20)15-32-11-13-33(14-12-32)40-27(28,29)30/h2-8,17,22H,9-16H2,1H3,(H,31,36,37).
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide?
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide has a molecular weight of 578.61 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide is sourced from PubChem (CID 130312159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).