(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide

C27H23Cl3N2O2 — CID 152539233

IUPAC(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide
SMILESCC[C@]1(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC=CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H23Cl3N2O2/c1-2-27(13-6-14-32(27)17-18-9-11-22(29)23(30)15-18)26(34)31-24-12-10-20(28)16-21(24)25(33)19-7-4-3-5-8-19/h3-12,14-16H,2,13,17H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyYLEPOYUBQVGTOX-HHHXNRCGSA-N
MW513.85 g/mol
LogP7.38
Rot. Bonds7

About (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide

(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide (PubChem CID 152539233) has the molecular formula C27H23Cl3N2O2 and a molecular weight of 513.85 g/mol. Its IUPAC name is (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide
PubChem CID152539233
Molecular FormulaC27H23Cl3N2O2
Molecular Weight513.85 g/mol
Exact Mass512.08
IUPAC Name(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide
SMILESCC[C@]1(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC=CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H23Cl3N2O2/c1-2-27(13-6-14-32(27)17-18-9-11-22(29)23(30)15-18)26(34)31-24-12-10-20(28)16-21(24)25(33)19-7-4-3-5-8-19/h3-12,14-16H,2,13,17H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyYLEPOYUBQVGTOX-HHHXNRCGSA-N
XLogP7.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide?
The IUPAC name of (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide (CID 152539233) is (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide?
The canonical SMILES for (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide is CC[C@]1(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC=CN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide?
The InChIKey is YLEPOYUBQVGTOX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23Cl3N2O2/c1-2-27(13-6-14-32(27)17-18-9-11-22(29)23(30)15-18)26(34)31-24-12-10-20(28)16-21(24)25(33)19-7-4-3-5-8-19/h3-12,14-16H,2,13,17H2,1H3,(H,31,34)/t27-/m1/s1.
What are the key properties of (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide?
(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide has a molecular weight of 513.85 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-ethyl-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 152539233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).