N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide

C30H39F4N5O4 — CID 166487800

IUPACN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide
SMILESCC(=O)Nc1c(F)cccc1C(F)(F)F.CC(C)(C)C.CC1CC(C#N)N(C(=O)CNC=O)C1.O=CNc1ccccc1
InChIInChI=1S/C9H7F4NO.C9H13N3O2.C7H7NO.C5H12/c1-5(15)14-8-6(9(11,12)13)3-2-4-7(8)10;1-7-2-8(3-10)12(5-7)9(14)4-11-6-13;9-6-8-7-4-2-1-3-5-7;1-5(2,3)4/h2-4H,1H3,(H,14,15);6-8H,2,4-5H2,1H3,(H,11,13);1-6H,(H,8,9);1-4H3
InChIKeyQMIONMLQVGEIAN-UHFFFAOYSA-N
MW609.67 g/mol
LogP5.60
Rot. Bonds6

About N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide

N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide (PubChem CID 166487800) has the molecular formula C30H39F4N5O4 and a molecular weight of 609.67 g/mol. Its IUPAC name is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide
PubChem CID166487800
Molecular FormulaC30H39F4N5O4
Molecular Weight609.67 g/mol
Exact Mass609.29
IUPAC NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide
SMILESCC(=O)Nc1c(F)cccc1C(F)(F)F.CC(C)(C)C.CC1CC(C#N)N(C(=O)CNC=O)C1.O=CNc1ccccc1
InChIInChI=1S/C9H7F4NO.C9H13N3O2.C7H7NO.C5H12/c1-5(15)14-8-6(9(11,12)13)3-2-4-7(8)10;1-7-2-8(3-10)12(5-7)9(14)4-11-6-13;9-6-8-7-4-2-1-3-5-7;1-5(2,3)4/h2-4H,1H3,(H,14,15);6-8H,2,4-5H2,1H3,(H,11,13);1-6H,(H,8,9);1-4H3
InChIKeyQMIONMLQVGEIAN-UHFFFAOYSA-N
XLogP5.60
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide?
The IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide (CID 166487800) is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide.
What is the SMILES notation for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide?
The canonical SMILES for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide is CC(=O)Nc1c(F)cccc1C(F)(F)F.CC(C)(C)C.CC1CC(C#N)N(C(=O)CNC=O)C1.O=CNc1ccccc1.
What is the InChIKey of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide?
The InChIKey is QMIONMLQVGEIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO.C9H13N3O2.C7H7NO.C5H12/c1-5(15)14-8-6(9(11,12)13)3-2-4-7(8)10;1-7-2-8(3-10)12(5-7)9(14)4-11-6-13;9-6-8-7-4-2-1-3-5-7;1-5(2,3)4/h2-4H,1H3,(H,14,15);6-8H,2,4-5H2,1H3,(H,11,13);1-6H,(H,8,9);1-4H3.
What are the key properties of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide?
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide has a molecular weight of 609.67 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-[2-fluoro-6-(trifluoromethyl)phenyl]acetamide;N-phenylformamide is sourced from PubChem (CID 166487800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).