5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide

C17H23F3N2O2 — CID 155253126

IUPAC5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCC(C(=O)C1C(C(N)=O)=CC=CC1(C)C1CCNC1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O2/c1-3-12(17(18,19)20)14(23)13-11(15(21)24)5-4-7-16(13,2)10-6-8-22-9-10/h4-5,7,10,12-13,22H,3,6,8-9H2,1-2H3,(H2,21,24)
InChIKeySODGTMUUGIOTFC-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.36
Rot. Bonds5

About 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide

5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 155253126) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID155253126
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCCC(C(=O)C1C(C(N)=O)=CC=CC1(C)C1CCNC1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O2/c1-3-12(17(18,19)20)14(23)13-11(15(21)24)5-4-7-16(13,2)10-6-8-22-9-10/h4-5,7,10,12-13,22H,3,6,8-9H2,1-2H3,(H2,21,24)
InChIKeySODGTMUUGIOTFC-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide (CID 155253126) is 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide is CCC(C(=O)C1C(C(N)=O)=CC=CC1(C)C1CCNC1)C(F)(F)F.
What is the InChIKey of 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is SODGTMUUGIOTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-3-12(17(18,19)20)14(23)13-11(15(21)24)5-4-7-16(13,2)10-6-8-22-9-10/h4-5,7,10,12-13,22H,3,6,8-9H2,1-2H3,(H2,21,24).
What are the key properties of 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide?
5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-pyrrolidin-3-yl-6-[2-(trifluoromethyl)butanoyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 155253126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).