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

C23H22F4N2O2 — CID 5459710

IUPAC(2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide
SMILESCC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F4N2O2/c1-15(30)29-20(12-16-6-4-3-5-7-16)8-9-22(29,2)21(31)28-14-17-10-18(23(25,26)27)13-19(24)11-17/h3-11,13,20H,12,14H2,1-2H3,(H,28,31)/t20-,22+/m0/s1
InChIKeyIPVGZWRVEDXRQH-RBBKRZOGSA-N
MW434.43 g/mol
LogP4.25
Rot. Bonds5

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

(2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide (PubChem CID 5459710) has the molecular formula C23H22F4N2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is (2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound Name(2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide
PubChem CID5459710
Molecular FormulaC23H22F4N2O2
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name(2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide
SMILESCC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F4N2O2/c1-15(30)29-20(12-16-6-4-3-5-7-16)8-9-22(29,2)21(31)28-14-17-10-18(23(25,26)27)13-19(24)11-17/h3-11,13,20H,12,14H2,1-2H3,(H,28,31)/t20-,22+/m0/s1
InChIKeyIPVGZWRVEDXRQH-RBBKRZOGSA-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-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide?
The IUPAC name of (2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide (CID 5459710) is (2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide.
What is the SMILES notation for (2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide?
The canonical SMILES for (2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide is CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide?
The InChIKey is IPVGZWRVEDXRQH-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H22F4N2O2/c1-15(30)29-20(12-16-6-4-3-5-7-16)8-9-22(29,2)21(31)28-14-17-10-18(23(25,26)27)13-19(24)11-17/h3-11,13,20H,12,14H2,1-2H3,(H,28,31)/t20-,22+/m0/s1.
What are the key properties of (2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide?
(2R,5R)-1-acetyl-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-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-2-benzyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 5459710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).