3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate

C37H42FN2O5- — CID 86643743

IUPAC3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCCCC(C(C)(C)C)C(O)(O)C(=O)[O-]
InChIInChI=1S/C37H43FN2O5/c1-24(2)32-31(34(41)39-28-16-10-7-11-17-28)30(25-14-8-6-9-15-25)33(26-19-21-27(38)22-20-26)40(32)23-13-12-18-29(36(3,4)5)37(44,45)35(42)43/h6-11,14-17,19-22,24,29,44-45H,12-13,18,23H2,1-5H3,(H,39,41)(H,42,43)/p-1
InChIKeyWDJKOCQVYWGHMK-UHFFFAOYSA-M
MW613.75 g/mol
LogP6.60
Rot. Bonds12

About 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate

3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate (PubChem CID 86643743) has the molecular formula C37H42FN2O5- and a molecular weight of 613.75 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate.

Molecular Properties

Compound Name3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate
PubChem CID86643743
Molecular FormulaC37H42FN2O5-
Molecular Weight613.75 g/mol
Exact Mass613.31
IUPAC Name3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCCCC(C(C)(C)C)C(O)(O)C(=O)[O-]
InChIInChI=1S/C37H43FN2O5/c1-24(2)32-31(34(41)39-28-16-10-7-11-17-28)30(25-14-8-6-9-15-25)33(26-19-21-27(38)22-20-26)40(32)23-13-12-18-29(36(3,4)5)37(44,45)35(42)43/h6-11,14-17,19-22,24,29,44-45H,12-13,18,23H2,1-5H3,(H,39,41)(H,42,43)/p-1
InChIKeyWDJKOCQVYWGHMK-UHFFFAOYSA-M
XLogP6.60
TPSA114.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-1-pentyl-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751805
1-(4-aminobutyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 11956447
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
magnesium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
CID 24849182
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid
CID 122531815
1-(3,5-dihydroxy-8,8-dimethyl-7-oxononyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 149035447
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
dicalcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);hydride;hydrate
CID 172998627
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;nitric acid
CID 75204291

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate?
The IUPAC name of 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate (CID 86643743) is 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate.
What is the SMILES notation for 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate?
The canonical SMILES for 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCCCC(C(C)(C)C)C(O)(O)C(=O)[O-].
What is the InChIKey of 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate?
The InChIKey is WDJKOCQVYWGHMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H43FN2O5/c1-24(2)32-31(34(41)39-28-16-10-7-11-17-28)30(25-14-8-6-9-15-25)33(26-19-21-27(38)22-20-26)40(32)23-13-12-18-29(36(3,4)5)37(44,45)35(42)43/h6-11,14-17,19-22,24,29,44-45H,12-13,18,23H2,1-5H3,(H,39,41)(H,42,43)/p-1.
What are the key properties of 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate?
3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate has a molecular weight of 613.75 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,2-dihydroxyheptanoate is sourced from PubChem (CID 86643743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).