N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide

C18H25F3N2O2 — CID 162586650

IUPACN-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC1=C(CNC(=O)C2CCC(=O)N2C(C)C)C(C)CC=C1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-10(2)23-15(7-8-16(23)24)17(25)22-9-13-11(3)5-6-14(12(13)4)18(19,20)21/h6,10-11,15H,5,7-9H2,1-4H3,(H,22,25)
InChIKeyDBMOUBPWLJVQRK-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.35
Rot. Bonds4

About N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide

N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 162586650) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID162586650
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC NameN-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC1=C(CNC(=O)C2CCC(=O)N2C(C)C)C(C)CC=C1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-10(2)23-15(7-8-16(23)24)17(25)22-9-13-11(3)5-6-14(12(13)4)18(19,20)21/h6,10-11,15H,5,7-9H2,1-4H3,(H,22,25)
InChIKeyDBMOUBPWLJVQRK-UHFFFAOYSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (CID 162586650) is N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is CC1=C(CNC(=O)C2CCC(=O)N2C(C)C)C(C)CC=C1C(F)(F)F.
What is the InChIKey of N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is DBMOUBPWLJVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-10(2)23-15(7-8-16(23)24)17(25)22-9-13-11(3)5-6-14(12(13)4)18(19,20)21/h6,10-11,15H,5,7-9H2,1-4H3,(H,22,25).
What are the key properties of N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162586650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).