N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal

C26H34F2N2O2 — CID 166535542

IUPACN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal
SMILESCC(C)(C)CC=O.CC(NC(=O)C1CCCN1C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C20H22F2N2O.C6H12O/c1-13(23-20(25)18-7-4-12-24(18)2)14-8-10-15(11-9-14)19-16(21)5-3-6-17(19)22;1-6(2,3)4-5-7/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,23,25);5H,4H2,1-3H3
InChIKeyLPHWICYBRHSZFH-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.52
Rot. Bonds5

About N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal

N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal (PubChem CID 166535542) has the molecular formula C26H34F2N2O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal.

Molecular Properties

Compound NameN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal
PubChem CID166535542
Molecular FormulaC26H34F2N2O2
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal
SMILESCC(C)(C)CC=O.CC(NC(=O)C1CCCN1C)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C20H22F2N2O.C6H12O/c1-13(23-20(25)18-7-4-12-24(18)2)14-8-10-15(11-9-14)19-16(21)5-3-6-17(19)22;1-6(2,3)4-5-7/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,23,25);5H,4H2,1-3H3
InChIKeyLPHWICYBRHSZFH-UHFFFAOYSA-N
XLogP5.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[(2S)-3,3-dimethyl-2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 166535409
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166536192
4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 90115419
(2S)-1-methyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-2-carboxamide
CID 90114971
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535304
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
N-[1-(4-fluorophenyl)ethyl]-2-[(2S)-1-methylpyrrolidin-2-yl]acetamide
CID 166772617
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 96565850
ethane;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;N,2,2-trimethylpropan-1-amine
CID 142464684
2,2-dimethylpropan-1-amine;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142464569

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal?
The IUPAC name of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal (CID 166535542) is N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal.
What is the SMILES notation for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal?
The canonical SMILES for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal is CC(C)(C)CC=O.CC(NC(=O)C1CCCN1C)c1ccc(-c2c(F)cccc2F)cc1.
What is the InChIKey of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal?
The InChIKey is LPHWICYBRHSZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O.C6H12O/c1-13(23-20(25)18-7-4-12-24(18)2)14-8-10-15(11-9-14)19-16(21)5-3-6-17(19)22;1-6(2,3)4-5-7/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,23,25);5H,4H2,1-3H3.
What are the key properties of N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal?
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal has a molecular weight of 444.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide;3,3-dimethylbutanal is sourced from PubChem (CID 166535542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).