(2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide

C23H22F4N2O2 — CID 5459736

IUPAC(2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide
SMILESCC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F4N2O2/c1-15-8-9-22(29(15)16(2)30,13-17-6-4-3-5-7-17)21(31)28-14-18-10-19(23(25,26)27)12-20(24)11-18/h3-12,15H,13-14H2,1-2H3,(H,28,31)/t15-,22+/m1/s1
InChIKeyJAGJVZKMBPRJAI-QRQCRPRQSA-N
MW434.43 g/mol
LogP4.25
Rot. Bonds5

About (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide

(2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide (PubChem CID 5459736) has the molecular formula C23H22F4N2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound Name(2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide
PubChem CID5459736
Molecular FormulaC23H22F4N2O2
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name(2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide
SMILESCC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F4N2O2/c1-15-8-9-22(29(15)16(2)30,13-17-6-4-3-5-7-17)21(31)28-14-18-10-19(23(25,26)27)12-20(24)11-18/h3-12,15H,13-14H2,1-2H3,(H,28,31)/t15-,22+/m1/s1
InChIKeyJAGJVZKMBPRJAI-QRQCRPRQSA-N
XLogP4.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide?
The IUPAC name of (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide (CID 5459736) is (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide.
What is the SMILES notation for (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide?
The canonical SMILES for (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide is CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide?
The InChIKey is JAGJVZKMBPRJAI-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H22F4N2O2/c1-15-8-9-22(29(15)16(2)30,13-17-6-4-3-5-7-17)21(31)28-14-18-10-19(23(25,26)27)12-20(24)11-18/h3-12,15H,13-14H2,1-2H3,(H,28,31)/t15-,22+/m1/s1.
What are the key properties of (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide?
(2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide has a molecular weight of 434.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-acetyl-5-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 5459736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).