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

C44H49FN2O4 — CID 46917352

IUPAC5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-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)n1CC[C@@H]1C[C@@H](OCc2ccccc2)CC(OC(C)(C)C)O1
InChIInChI=1S/C44H49FN2O4/c1-30(2)41-40(43(48)46-35-19-13-8-14-20-35)39(32-17-11-7-12-18-32)42(33-21-23-34(45)24-22-33)47(41)26-25-36-27-37(28-38(50-36)51-44(3,4)5)49-29-31-15-9-6-10-16-31/h6-24,30,36-38H,25-29H2,1-5H3,(H,46,48)/t36-,37-,38?/m1/s1
InChIKeyIIVXJOHFZYFNLK-QCUZFKLTSA-N
MW688.88 g/mol
LogP10.63
Rot. Bonds12

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

5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 46917352) has the molecular formula C44H49FN2O4 and a molecular weight of 688.88 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID46917352
Molecular FormulaC44H49FN2O4
Molecular Weight688.88 g/mol
Exact Mass688.37
IUPAC Name5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-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)n1CC[C@@H]1C[C@@H](OCc2ccccc2)CC(OC(C)(C)C)O1
InChIInChI=1S/C44H49FN2O4/c1-30(2)41-40(43(48)46-35-19-13-8-14-20-35)39(32-17-11-7-12-18-32)42(33-21-23-34(45)24-22-33)47(41)26-25-36-27-37(28-38(50-36)51-44(3,4)5)49-29-31-15-9-6-10-16-31/h6-24,30,36-38H,25-29H2,1-5H3,(H,46,48)/t36-,37-,38?/m1/s1
InChIKeyIIVXJOHFZYFNLK-QCUZFKLTSA-N
XLogP10.63
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 46917352) is 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-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-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-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)n1CC[C@@H]1C[C@@H](OCc2ccccc2)CC(OC(C)(C)C)O1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is IIVXJOHFZYFNLK-QCUZFKLTSA-N. The full InChI is InChI=1S/C44H49FN2O4/c1-30(2)41-40(43(48)46-35-19-13-8-14-20-35)39(32-17-11-7-12-18-32)42(33-21-23-34(45)24-22-33)47(41)26-25-36-27-37(28-38(50-36)51-44(3,4)5)49-29-31-15-9-6-10-16-31/h6-24,30,36-38H,25-29H2,1-5H3,(H,46,48)/t36-,37-,38?/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-[2-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 688.88 g/mol, XLogP of 10.63, 12 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-[(2R,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 46917352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).