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

C36H41FN2O4 — CID 46917282

IUPAC5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCCCOC1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1
InChIInChI=1S/C36H41FN2O4/c1-4-21-42-31-23-29(40)22-30(43-31)19-20-39-34(24(2)3)33(36(41)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h5-18,24,29-31,40H,4,19-23H2,1-3H3,(H,38,41)/t29-,30-,31?/m1/s1
InChIKeyQSPZJDGFFMSQPC-KCUXUGRMSA-N
MW584.73 g/mol
LogP8.02
Rot. Bonds11

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

5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 46917282) has the molecular formula C36H41FN2O4 and a molecular weight of 584.73 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID46917282
Molecular FormulaC36H41FN2O4
Molecular Weight584.73 g/mol
Exact Mass584.31
IUPAC Name5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCCCOC1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1
InChIInChI=1S/C36H41FN2O4/c1-4-21-42-31-23-29(40)22-30(43-31)19-20-39-34(24(2)3)33(36(41)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h5-18,24,29-31,40H,4,19-23H2,1-3H3,(H,38,41)/t29-,30-,31?/m1/s1
InChIKeyQSPZJDGFFMSQPC-KCUXUGRMSA-N
XLogP8.02
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 46917282) is 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-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)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CCCOC1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is QSPZJDGFFMSQPC-KCUXUGRMSA-N. The full InChI is InChI=1S/C36H41FN2O4/c1-4-21-42-31-23-29(40)22-30(43-31)19-20-39-34(24(2)3)33(36(41)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h5-18,24,29-31,40H,4,19-23H2,1-3H3,(H,38,41)/t29-,30-,31?/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 584.73 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 46917282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).