2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal

C28H26ClF3N4O5 — CID 146666488

IUPAC2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal
SMILESCCC(c1cccc(NC2=CC(=O)N(C3CCC(=O)NC3=O)C2=O)c1)C(C=O)CNc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H26ClF3N4O5/c1-2-19(16(14-37)13-33-17-6-7-20(21(29)11-17)28(30,31)32)15-4-3-5-18(10-15)34-22-12-25(39)36(27(22)41)23-8-9-24(38)35-26(23)40/h3-7,10-12,14,16,19,23,33-34H,2,8-9,13H2,1H3,(H,35,38,40)
InChIKeyJWYPYHVLBWFQCC-UHFFFAOYSA-N
MW590.99 g/mol
LogP4.25
Rot. Bonds10

About 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal

2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal (PubChem CID 146666488) has the molecular formula C28H26ClF3N4O5 and a molecular weight of 590.99 g/mol. Its IUPAC name is 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal.

Molecular Properties

Compound Name2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal
PubChem CID146666488
Molecular FormulaC28H26ClF3N4O5
Molecular Weight590.99 g/mol
Exact Mass590.15
IUPAC Name2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal
SMILESCCC(c1cccc(NC2=CC(=O)N(C3CCC(=O)NC3=O)C2=O)c1)C(C=O)CNc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H26ClF3N4O5/c1-2-19(16(14-37)13-33-17-6-7-20(21(29)11-17)28(30,31)32)15-4-3-5-18(10-15)34-22-12-25(39)36(27(22)41)23-8-9-24(38)35-26(23)40/h3-7,10-12,14,16,19,23,33-34H,2,8-9,13H2,1H3,(H,35,38,40)
InChIKeyJWYPYHVLBWFQCC-UHFFFAOYSA-N
XLogP4.25
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.99
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal?
The IUPAC name of 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal (CID 146666488) is 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal.
What is the SMILES notation for 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal?
The canonical SMILES for 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal is CCC(c1cccc(NC2=CC(=O)N(C3CCC(=O)NC3=O)C2=O)c1)C(C=O)CNc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal?
The InChIKey is JWYPYHVLBWFQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O5/c1-2-19(16(14-37)13-33-17-6-7-20(21(29)11-17)28(30,31)32)15-4-3-5-18(10-15)34-22-12-25(39)36(27(22)41)23-8-9-24(38)35-26(23)40/h3-7,10-12,14,16,19,23,33-34H,2,8-9,13H2,1H3,(H,35,38,40).
What are the key properties of 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal?
2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal has a molecular weight of 590.99 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(trifluoromethyl)anilino]methyl]-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]pentanal is sourced from PubChem (CID 146666488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).