4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide

C17H23F3N2O2 — CID 155253188

IUPAC4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)CC(=O)C1=C(C2CCNC2)C(C(N)=O)C(C)(F)C(F)=C1F
InChIInChI=1S/C17H23F3N2O2/c1-8(2)6-10(23)12-11(9-4-5-22-7-9)13(16(21)24)17(3,20)15(19)14(12)18/h8-9,13,22H,4-7H2,1-3H3,(H2,21,24)
InChIKeyKUTZNWIFDQWOSE-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.50
Rot. Bonds5

About 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide

4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 155253188) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
PubChem CID155253188
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)CC(=O)C1=C(C2CCNC2)C(C(N)=O)C(C)(F)C(F)=C1F
InChIInChI=1S/C17H23F3N2O2/c1-8(2)6-10(23)12-11(9-4-5-22-7-9)13(16(21)24)17(3,20)15(19)14(12)18/h8-9,13,22H,4-7H2,1-3H3,(H2,21,24)
InChIKeyKUTZNWIFDQWOSE-UHFFFAOYSA-N
XLogP2.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (CID 155253188) is 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is CC(C)CC(=O)C1=C(C2CCNC2)C(C(N)=O)C(C)(F)C(F)=C1F.
What is the InChIKey of 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is KUTZNWIFDQWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-8(2)6-10(23)12-11(9-4-5-22-7-9)13(16(21)24)17(3,20)15(19)14(12)18/h8-9,13,22H,4-7H2,1-3H3,(H2,21,24).
What are the key properties of 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-6-methyl-3-(3-methylbutanoyl)-2-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 155253188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).