N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane

C25H50F2N4O3 — CID 167481525

IUPACN-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane
SMILESCC.CC(C)C.CC1CN(C(=O)CNC(=O)N2CCC(F)(F)C2)CC1(C)C.CCC(C)NC=O
InChIInChI=1S/C14H23F2N3O2.C5H11NO.C4H10.C2H6/c1-10-7-19(8-13(10,2)3)11(20)6-17-12(21)18-5-4-14(15,16)9-18;1-3-5(2)6-4-7;1-4(2)3;1-2/h10H,4-9H2,1-3H3,(H,17,21);4-5H,3H2,1-2H3,(H,6,7);4H,1-3H3;1-2H3
InChIKeyRSXZJIMGPFVCAA-UHFFFAOYSA-N
MW492.70 g/mol
LogP4.76
Rot. Bonds5

About N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane

N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane (PubChem CID 167481525) has the molecular formula C25H50F2N4O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane.

Molecular Properties

Compound NameN-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane
PubChem CID167481525
Molecular FormulaC25H50F2N4O3
Molecular Weight492.70 g/mol
Exact Mass492.39
IUPAC NameN-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane
SMILESCC.CC(C)C.CC1CN(C(=O)CNC(=O)N2CCC(F)(F)C2)CC1(C)C.CCC(C)NC=O
InChIInChI=1S/C14H23F2N3O2.C5H11NO.C4H10.C2H6/c1-10-7-19(8-13(10,2)3)11(20)6-17-12(21)18-5-4-14(15,16)9-18;1-3-5(2)6-4-7;1-4(2)3;1-2/h10H,4-9H2,1-3H3,(H,17,21);4-5H,3H2,1-2H3,(H,6,7);4H,1-3H3;1-2H3
InChIKeyRSXZJIMGPFVCAA-UHFFFAOYSA-N
XLogP4.76
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane?
The IUPAC name of N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane (CID 167481525) is N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane.
What is the SMILES notation for N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane?
The canonical SMILES for N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane is CC.CC(C)C.CC1CN(C(=O)CNC(=O)N2CCC(F)(F)C2)CC1(C)C.CCC(C)NC=O.
What is the InChIKey of N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane?
The InChIKey is RSXZJIMGPFVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O2.C5H11NO.C4H10.C2H6/c1-10-7-19(8-13(10,2)3)11(20)6-17-12(21)18-5-4-14(15,16)9-18;1-3-5(2)6-4-7;1-4(2)3;1-2/h10H,4-9H2,1-3H3,(H,17,21);4-5H,3H2,1-2H3,(H,6,7);4H,1-3H3;1-2H3.
What are the key properties of N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane?
N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane has a molecular weight of 492.70 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylformamide;3,3-difluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]pyrrolidine-1-carboxamide;ethane;2-methylpropane is sourced from PubChem (CID 167481525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).