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

C17H25FN2O2 — CID 155253175

IUPAC6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(C)C(=O)C1(CF)C(C2CCNC2)=CC=CC1C(N)=O
InChIInChI=1S/C17H25FN2O2/c1-3-11(2)15(21)17(10-18)13(12-7-8-20-9-12)5-4-6-14(17)16(19)22/h4-6,11-12,14,20H,3,7-10H2,1-2H3,(H2,19,22)
InChIKeySOVKRXWPMCTCNM-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.76
Rot. Bonds6

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

6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 155253175) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
PubChem CID155253175
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(C)C(=O)C1(CF)C(C2CCNC2)=CC=CC1C(N)=O
InChIInChI=1S/C17H25FN2O2/c1-3-11(2)15(21)17(10-18)13(12-7-8-20-9-12)5-4-6-14(17)16(19)22/h4-6,11-12,14,20H,3,7-10H2,1-2H3,(H2,19,22)
InChIKeySOVKRXWPMCTCNM-UHFFFAOYSA-N
XLogP1.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (CID 155253175) is 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is CCC(C)C(=O)C1(CF)C(C2CCNC2)=CC=CC1C(N)=O.
What is the InChIKey of 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is SOVKRXWPMCTCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-3-11(2)15(21)17(10-18)13(12-7-8-20-9-12)5-4-6-14(17)16(19)22/h4-6,11-12,14,20H,3,7-10H2,1-2H3,(H2,19,22).
What are the key properties of 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 155253175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).