N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide

C20H28BF3N2O3 — CID 162468151

IUPACN-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(C(NC(=O)N2CCCC2)C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BF3N2O3/c1-13-8-9-14(12-15(13)21-28-18(2,3)19(4,5)29-21)16(20(22,23)24)25-17(27)26-10-6-7-11-26/h8-9,12,16H,6-7,10-11H2,1-5H3,(H,25,27)
InChIKeySBNLERAWNYJRPW-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.70
Rot. Bonds3

About N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide

N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 162468151) has the molecular formula C20H28BF3N2O3 and a molecular weight of 412.26 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
PubChem CID162468151
Molecular FormulaC20H28BF3N2O3
Molecular Weight412.26 g/mol
Exact Mass412.21
IUPAC NameN-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
SMILESCc1ccc(C(NC(=O)N2CCCC2)C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BF3N2O3/c1-13-8-9-14(12-15(13)21-28-18(2,3)19(4,5)29-21)16(20(22,23)24)25-17(27)26-10-6-7-11-26/h8-9,12,16H,6-7,10-11H2,1-5H3,(H,25,27)
InChIKeySBNLERAWNYJRPW-UHFFFAOYSA-N
XLogP3.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide (CID 162468151) is N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide is Cc1ccc(C(NC(=O)N2CCCC2)C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?
The InChIKey is SBNLERAWNYJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BF3N2O3/c1-13-8-9-14(12-15(13)21-28-18(2,3)19(4,5)29-21)16(20(22,23)24)25-17(27)26-10-6-7-11-26/h8-9,12,16H,6-7,10-11H2,1-5H3,(H,25,27).
What are the key properties of N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?
N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 412.26 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162468151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).