1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide

C31H31FN2O4 — CID 123555239

IUPAC1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(O)CC(O)O1
InChIInChI=1S/C31H31FN2O4/c1-20-28(31(37)33-24-10-6-3-7-11-24)29(21-8-4-2-5-9-21)30(22-12-14-23(32)15-13-22)34(20)17-16-26-18-25(35)19-27(36)38-26/h2-15,25-27,35-36H,16-19H2,1H3,(H,33,37)
InChIKeyBOHQDJNSOZQLQR-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.77
Rot. Bonds7

About 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide

1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide (PubChem CID 123555239) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide
PubChem CID123555239
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Name1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(O)CC(O)O1
InChIInChI=1S/C31H31FN2O4/c1-20-28(31(37)33-24-10-6-3-7-11-24)29(21-8-4-2-5-9-21)30(22-12-14-23(32)15-13-22)34(20)17-16-26-18-25(35)19-27(36)38-26/h2-15,25-27,35-36H,16-19H2,1H3,(H,33,37)
InChIKeyBOHQDJNSOZQLQR-UHFFFAOYSA-N
XLogP5.77
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide (CID 123555239) is 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(O)CC(O)O1.
What is the InChIKey of 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide?
The InChIKey is BOHQDJNSOZQLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O4/c1-20-28(31(37)33-24-10-6-3-7-11-24)29(21-8-4-2-5-9-21)30(22-12-14-23(32)15-13-22)34(20)17-16-26-18-25(35)19-27(36)38-26/h2-15,25-27,35-36H,16-19H2,1H3,(H,33,37).
What are the key properties of 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide?
1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-dihydroxyoxan-2-yl)ethyl]-5-(4-fluorophenyl)-2-methyl-N,4-diphenylpyrrole-3-carboxamide is sourced from PubChem (CID 123555239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).