N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium

C17H21F2N2O2Y- — CID 59696810

IUPACN-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium
SMILESCc1[c-]cc(C)c(C(=O)N[C@@H](C)C(=O)N2CC(F)(F)C[C@H]2C)c1.[Y]
InChIInChI=1S/C17H21F2N2O2.Y/c1-10-5-6-11(2)14(7-10)15(22)20-13(4)16(23)21-9-17(18,19)8-12(21)3;/h6-7,12-13H,8-9H2,1-4H3,(H,20,22);/q-1;/t12-,13+;/m1./s1
InChIKeyQIVYRVCYORPSSX-KZCZEQIWSA-N
MW412.27 g/mol
LogP2.48
Rot. Bonds3

About N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium

N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium (PubChem CID 59696810) has the molecular formula C17H21F2N2O2Y- and a molecular weight of 412.27 g/mol. Its IUPAC name is N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium.

Molecular Properties

Compound NameN-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium
PubChem CID59696810
Molecular FormulaC17H21F2N2O2Y-
Molecular Weight412.27 g/mol
Exact Mass412.06
IUPAC NameN-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium
SMILESCc1[c-]cc(C)c(C(=O)N[C@@H](C)C(=O)N2CC(F)(F)C[C@H]2C)c1.[Y]
InChIInChI=1S/C17H21F2N2O2.Y/c1-10-5-6-11(2)14(7-10)15(22)20-13(4)16(23)21-9-17(18,19)8-12(21)3;/h6-7,12-13H,8-9H2,1-4H3,(H,20,22);/q-1;/t12-,13+;/m1./s1
InChIKeyQIVYRVCYORPSSX-KZCZEQIWSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium?
The IUPAC name of N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium (CID 59696810) is N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium.
What is the SMILES notation for N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium?
The canonical SMILES for N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium is Cc1[c-]cc(C)c(C(=O)N[C@@H](C)C(=O)N2CC(F)(F)C[C@H]2C)c1.[Y].
What is the InChIKey of N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium?
The InChIKey is QIVYRVCYORPSSX-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H21F2N2O2.Y/c1-10-5-6-11(2)14(7-10)15(22)20-13(4)16(23)21-9-17(18,19)8-12(21)3;/h6-7,12-13H,8-9H2,1-4H3,(H,20,22);/q-1;/t12-,13+;/m1./s1.
What are the key properties of N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium?
N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium has a molecular weight of 412.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium is sourced from PubChem (CID 59696810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).