5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide

C26H31FN2O3 — CID 56940750

IUPAC5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
SMILESCCCc1cc(C(=O)c2ccc(F)cc2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H31FN2O3/c1-3-4-17-11-21(24(30)16-5-7-20(27)8-6-16)29(2)23(17)25(31)28-22-18-9-15-10-19(22)14-26(32,12-15)13-18/h5-8,11,15,18-19,22,32H,3-4,9-10,12-14H2,1-2H3,(H,28,31)
InChIKeyGNRJLVPPSIGWEV-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.02
Rot. Bonds6

About 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide

5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide (PubChem CID 56940750) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
PubChem CID56940750
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
SMILESCCCc1cc(C(=O)c2ccc(F)cc2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H31FN2O3/c1-3-4-17-11-21(24(30)16-5-7-20(27)8-6-16)29(2)23(17)25(31)28-22-18-9-15-10-19(22)14-26(32,12-15)13-18/h5-8,11,15,18-19,22,32H,3-4,9-10,12-14H2,1-2H3,(H,28,31)
InChIKeyGNRJLVPPSIGWEV-UHFFFAOYSA-N
XLogP4.02
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590965
6-[1-(4-cyanophenyl)piperidin-4-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468928
2-cyclopropyl-N-(5-hydroxy-2-adamantyl)-6-methylpyridine-3-carboxamide
CID 71451376
2-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 3543772
N-[1-(Adamantan-1-YL)ethyl]-2-(2-benzoyl-1H-pyrrol-1-YL)acetamide
CID 6623358
N-cyclohexyl-5-[dimethylamino-(4-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 9975612
6-[4-(4-fluorophenyl)piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591054
6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591296
3-ethyl-5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940748
5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940751
5-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
CID 56940897
5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
CID 56940898

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
The IUPAC name of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide (CID 56940750) is 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide.
What is the SMILES notation for 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
The canonical SMILES for 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide is CCCc1cc(C(=O)c2ccc(F)cc2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
The InChIKey is GNRJLVPPSIGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-3-4-17-11-21(24(30)16-5-7-20(27)8-6-16)29(2)23(17)25(31)28-22-18-9-15-10-19(22)14-26(32,12-15)13-18/h5-8,11,15,18-19,22,32H,3-4,9-10,12-14H2,1-2H3,(H,28,31).
What are the key properties of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide?
5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide is sourced from PubChem (CID 56940750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).