butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate

C24H29F3N4O5 — CID 175861977

IUPACbutyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C24H29F3N4O5/c1-2-3-12-36-23(35)29-10-8-15(9-11-29)16-4-5-17-19(13-16)30(14-24(25,26)27)22(34)31(17)18-6-7-20(32)28-21(18)33/h4-5,13,15,18H,2-3,6-12,14H2,1H3,(H,28,32,33)
InChIKeyCKEMCRQJDHLMIB-UHFFFAOYSA-N
MW510.51 g/mol
LogP3.46
Rot. Bonds6

About butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate

butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 175861977) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID175861977
Molecular FormulaC24H29F3N4O5
Molecular Weight510.51 g/mol
Exact Mass510.21
IUPAC Namebutyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C24H29F3N4O5/c1-2-3-12-36-23(35)29-10-8-15(9-11-29)16-4-5-17-19(13-16)30(14-24(25,26)27)22(34)31(17)18-6-7-20(32)28-21(18)33/h4-5,13,15,18H,2-3,6-12,14H2,1H3,(H,28,32,33)
InChIKeyCKEMCRQJDHLMIB-UHFFFAOYSA-N
XLogP3.46
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate (CID 175861977) is butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is CKEMCRQJDHLMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O5/c1-2-3-12-36-23(35)29-10-8-15(9-11-29)16-4-5-17-19(13-16)30(14-24(25,26)27)22(34)31(17)18-6-7-20(32)28-21(18)33/h4-5,13,15,18H,2-3,6-12,14H2,1H3,(H,28,32,33).
What are the key properties of butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate?
butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 510.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175861977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).