1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide

C21H28FN3O2 — CID 86949670

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)CCN2CCOCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O2/c1-15(8-9-24-10-12-27-13-11-24)23-21(26)20-14-16(2)25(17(20)3)19-6-4-18(22)5-7-19/h4-7,14-15H,8-13H2,1-3H3,(H,23,26)
InChIKeyISSDJRFGASUXIV-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.07
Rot. Bonds6

About 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide

1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide (PubChem CID 86949670) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide
PubChem CID86949670
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)CCN2CCOCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O2/c1-15(8-9-24-10-12-27-13-11-24)23-21(26)20-14-16(2)25(17(20)3)19-6-4-18(22)5-7-19/h4-7,14-15H,8-13H2,1-3H3,(H,23,26)
InChIKeyISSDJRFGASUXIV-UHFFFAOYSA-N
XLogP3.07
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
CID 110654843
2,5-dimethyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 55348355
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
2,5-dimethyl-1-(2-morpholin-4-ylethyl)-N-[(2R)-1-phenylpropan-2-yl]pyrrole-3-carboxamide
CID 10270459
2,5-dimethyl-1-(2-morpholin-4-ylethyl)-N-(1-phenylpropan-2-yl)pyrrole-3-carboxamide
CID 20604440
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
CID 110654965
2-fluoro-N-(4-morpholin-4-ylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 71976035
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
2,5-dimethyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-phenylpyrrole-3-carboxamide
CID 55979378
1-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 110900842
1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide
CID 55440522

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide (CID 86949670) is 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC(C)CCN2CCOCC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide?
The InChIKey is ISSDJRFGASUXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-15(8-9-24-10-12-27-13-11-24)23-21(26)20-14-16(2)25(17(20)3)19-6-4-18(22)5-7-19/h4-7,14-15H,8-13H2,1-3H3,(H,23,26).
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide?
1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-(4-morpholin-4-ylbutan-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 86949670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).