N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C22H21F2N3O2 — CID 78841466

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N3O2/c1-13-11-17(14(2)27(13)16-7-5-4-6-8-16)21(28)26-20(22(29)25-3)15-9-10-18(23)19(24)12-15/h4-12,20H,1-3H3,(H,25,29)(H,26,28)
InChIKeyBFHFTGOOKWVPTA-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.59
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 78841466) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID78841466
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N3O2/c1-13-11-17(14(2)27(13)16-7-5-4-6-8-16)21(28)26-20(22(29)25-3)15-9-10-18(23)19(24)12-15/h4-12,20H,1-3H3,(H,25,29)(H,26,28)
InChIKeyBFHFTGOOKWVPTA-UHFFFAOYSA-N
XLogP3.59
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 78841518
N'-(3,4-difluorobenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 40673432
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55502212
N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylbenzamide
CID 134051678
2-[[2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55502195
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55652073
N'-[3-(3,4-difluorophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 55616762
2-chloro-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 55483282
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78841481
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 55790410

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 78841466) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is CNC(=O)C(NC(=O)c1cc(C)n(-c2ccccc2)c1C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is BFHFTGOOKWVPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-13-11-17(14(2)27(13)16-7-5-4-6-8-16)21(28)26-20(22(29)25-3)15-9-10-18(23)19(24)12-15/h4-12,20H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 78841466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).