5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide

C31H26F4N2O4 — CID 54102812

IUPAC5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide
SMILESO=C1C[C@@H](O)C[C@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(F)(F)F)O1
InChIInChI=1S/C31H26F4N2O4/c32-21-13-11-20(12-14-21)28-26(19-7-3-1-4-8-19)27(30(40)36-22-9-5-2-6-10-22)29(31(33,34)35)37(28)16-15-24-17-23(38)18-25(39)41-24/h1-14,23-24,38H,15-18H2,(H,36,40)/t23-,24-/m0/s1
InChIKeyNBRUYSABHAXNLL-ZEQRLZLVSA-N
MW566.55 g/mol
LogP6.69
Rot. Bonds7

About 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide

5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide (PubChem CID 54102812) has the molecular formula C31H26F4N2O4 and a molecular weight of 566.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide
PubChem CID54102812
Molecular FormulaC31H26F4N2O4
Molecular Weight566.55 g/mol
Exact Mass566.18
IUPAC Name5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide
SMILESO=C1C[C@@H](O)C[C@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(F)(F)F)O1
InChIInChI=1S/C31H26F4N2O4/c32-21-13-11-20(12-14-21)28-26(19-7-3-1-4-8-19)27(30(40)36-22-9-5-2-6-10-22)29(31(33,34)35)37(28)16-15-24-17-23(38)18-25(39)41-24/h1-14,23-24,38H,15-18H2,(H,36,40)/t23-,24-/m0/s1
InChIKeyNBRUYSABHAXNLL-ZEQRLZLVSA-N
XLogP6.69
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 56.69
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-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide (CID 54102812) is 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide is O=C1C[C@@H](O)C[C@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(F)(F)F)O1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
The InChIKey is NBRUYSABHAXNLL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H26F4N2O4/c32-21-13-11-20(12-14-21)28-26(19-7-3-1-4-8-19)27(30(40)36-22-9-5-2-6-10-22)29(31(33,34)35)37(28)16-15-24-17-23(38)18-25(39)41-24/h1-14,23-24,38H,15-18H2,(H,36,40)/t23-,24-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide has a molecular weight of 566.55 g/mol, XLogP of 6.69, 7 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-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 54102812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).