N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide

C26H28F6N2O3 — CID 88954670

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCCOCc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)CC1=O
InChIInChI=1S/C26H28F6N2O3/c1-5-37-13-17-8-6-7-16(4)22(17)34-14-24(15(2)3,12-21(34)35)23(36)33-20-10-18(25(27,28)29)9-19(11-20)26(30,31)32/h6-11,15H,5,12-14H2,1-4H3,(H,33,36)
InChIKeyXTILZEVYAIFEKT-UHFFFAOYSA-N
MW530.51 g/mol
LogP6.59
Rot. Bonds7

About N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 88954670) has the molecular formula C26H28F6N2O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID88954670
Molecular FormulaC26H28F6N2O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCCOCc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)CC1=O
InChIInChI=1S/C26H28F6N2O3/c1-5-37-13-17-8-6-7-16(4)22(17)34-14-24(15(2)3,12-21(34)35)23(36)33-20-10-18(25(27,28)29)9-19(11-20)26(30,31)32/h6-11,15H,5,12-14H2,1-4H3,(H,33,36)
InChIKeyXTILZEVYAIFEKT-UHFFFAOYSA-N
XLogP6.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide (CID 88954670) is N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide is CCOCc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)CC1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is XTILZEVYAIFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O3/c1-5-37-13-17-8-6-7-16(4)22(17)34-14-24(15(2)3,12-21(34)35)23(36)33-20-10-18(25(27,28)29)9-19(11-20)26(30,31)32/h6-11,15H,5,12-14H2,1-4H3,(H,33,36).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 88954670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).