1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C37H42FN3O5 — CID 90644538

IUPAC1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)N1CCOCC1
InChIInChI=1S/C37H42FN3O5/c1-25(2)35-34(37(45)39-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)41(35)18-17-30(42)23-31(43)24-32(44)40-19-21-46-22-20-40/h3-16,25,30-31,42-43H,17-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1
InChIKeyIIMXXBFYLHBYFY-FIRIVFDPSA-N
MW627.76 g/mol
LogP6.09
Rot. Bonds12

About 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 90644538) has the molecular formula C37H42FN3O5 and a molecular weight of 627.76 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID90644538
Molecular FormulaC37H42FN3O5
Molecular Weight627.76 g/mol
Exact Mass627.31
IUPAC Name1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)N1CCOCC1
InChIInChI=1S/C37H42FN3O5/c1-25(2)35-34(37(45)39-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)41(35)18-17-30(42)23-31(43)24-32(44)40-19-21-46-22-20-40/h3-16,25,30-31,42-43H,17-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1
InChIKeyIIMXXBFYLHBYFY-FIRIVFDPSA-N
XLogP6.09
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide with MolForge

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Related Compounds

(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;propan-2-ol
CID 23654481
ethyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 70097540
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
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
1-[(3R,5R)-3,5-dihydroxy-7-(hydroxyamino)-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 71655138
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
phenyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 25066266
magnesium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
CID 24849182

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 90644538) is 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-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](O)C[C@@H](O)CC(=O)N1CCOCC1.
What is the InChIKey of 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is IIMXXBFYLHBYFY-FIRIVFDPSA-N. The full InChI is InChI=1S/C37H42FN3O5/c1-25(2)35-34(37(45)39-29-11-7-4-8-12-29)33(26-9-5-3-6-10-26)36(27-13-15-28(38)16-14-27)41(35)18-17-30(42)23-31(43)24-32(44)40-19-21-46-22-20-40/h3-16,25,30-31,42-43H,17-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 6.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dihydroxy-7-morpholin-4-yl-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 90644538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).