5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C40H39FN2O4 — CID 22894759

IUPAC5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C40H39FN2O4/c1-27(2)38-37(40(45)42-32-16-10-5-11-17-32)36(29-14-8-4-9-15-29)39(30-18-20-31(41)21-19-30)43(38)23-22-33-24-34(25-35(44)47-33)46-26-28-12-6-3-7-13-28/h3-21,27,33-34H,22-26H2,1-2H3,(H,42,45)
InChIKeyYPBKNWWEZUNXOB-UHFFFAOYSA-N
MW630.76 g/mol
LogP9.02
Rot. Bonds11

About 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 22894759) has the molecular formula C40H39FN2O4 and a molecular weight of 630.76 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID22894759
Molecular FormulaC40H39FN2O4
Molecular Weight630.76 g/mol
Exact Mass630.29
IUPAC Name5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C40H39FN2O4/c1-27(2)38-37(40(45)42-32-16-10-5-11-17-32)36(29-14-8-4-9-15-29)39(30-18-20-31(41)21-19-30)43(38)23-22-33-24-34(25-35(44)47-33)46-26-28-12-6-3-7-13-28/h3-21,27,33-34H,22-26H2,1-2H3,(H,42,45)
InChIKeyYPBKNWWEZUNXOB-UHFFFAOYSA-N
XLogP9.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 22894759) is 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(OCc2ccccc2)CC(=O)O1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is YPBKNWWEZUNXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN2O4/c1-27(2)38-37(40(45)42-32-16-10-5-11-17-32)36(29-14-8-4-9-15-29)39(30-18-20-31(41)21-19-30)43(38)23-22-33-24-34(25-35(44)47-33)46-26-28-12-6-3-7-13-28/h3-21,27,33-34H,22-26H2,1-2H3,(H,42,45).
What are the key properties of 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 630.76 g/mol, XLogP of 9.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 22894759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).