3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide

C23H29F2N3O3 — CID 86883222

IUPAC3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide
SMILESCc1cc(C(=O)CN2CCCC(CCC(N)=O)C2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H29F2N3O3/c1-15-12-20(16(2)28(15)18-6-8-19(9-7-18)31-23(24)25)21(29)14-27-11-3-4-17(13-27)5-10-22(26)30/h6-9,12,17,23H,3-5,10-11,13-14H2,1-2H3,(H2,26,30)
InChIKeyMGZBCRHHZLUTTC-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.86
Rot. Bonds9

About 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide

3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide (PubChem CID 86883222) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide
PubChem CID86883222
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC Name3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide
SMILESCc1cc(C(=O)CN2CCCC(CCC(N)=O)C2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H29F2N3O3/c1-15-12-20(16(2)28(15)18-6-8-19(9-7-18)31-23(24)25)21(29)14-27-11-3-4-17(13-27)5-10-22(26)30/h6-9,12,17,23H,3-5,10-11,13-14H2,1-2H3,(H2,26,30)
InChIKeyMGZBCRHHZLUTTC-UHFFFAOYSA-N
XLogP3.86
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylpiperidin-1-yl)ethanone
CID 5067339
2-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42967446
trans-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2490755
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4833252
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2401469
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 46613724
4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 53355925
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 73058509
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2469737
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2435528

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide?
The IUPAC name of 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide (CID 86883222) is 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide?
The canonical SMILES for 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide is Cc1cc(C(=O)CN2CCCC(CCC(N)=O)C2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide?
The InChIKey is MGZBCRHHZLUTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-15-12-20(16(2)28(15)18-6-8-19(9-7-18)31-23(24)25)21(29)14-27-11-3-4-17(13-27)5-10-22(26)30/h6-9,12,17,23H,3-5,10-11,13-14H2,1-2H3,(H2,26,30).
What are the key properties of 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide?
3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide has a molecular weight of 433.50 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 86883222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).