2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile

C23H31F6N5O4 — CID 166537795

IUPAC2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile
SMILESCC(=O)NC(C(=O)N1CC2CCCC2C1C(N)=O)C(C(F)(F)F)C(F)(F)F.N#CCCC1CCCNC1=O
InChIInChI=1S/C15H19F6N3O3.C8H12N2O/c1-6(25)23-9(11(14(16,17)18)15(19,20)21)13(27)24-5-7-3-2-4-8(7)10(24)12(22)26;9-5-1-3-7-4-2-6-10-8(7)11/h7-11H,2-5H2,1H3,(H2,22,26)(H,23,25);7H,1-4,6H2,(H,10,11)
InChIKeyCGBPXRQFGWNYAX-UHFFFAOYSA-N
MW555.52 g/mol
LogP2.16
Rot. Bonds6

About 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile

2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile (PubChem CID 166537795) has the molecular formula C23H31F6N5O4 and a molecular weight of 555.52 g/mol. Its IUPAC name is 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile.

Molecular Properties

Compound Name2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile
PubChem CID166537795
Molecular FormulaC23H31F6N5O4
Molecular Weight555.52 g/mol
Exact Mass555.23
IUPAC Name2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile
SMILESCC(=O)NC(C(=O)N1CC2CCCC2C1C(N)=O)C(C(F)(F)F)C(F)(F)F.N#CCCC1CCCNC1=O
InChIInChI=1S/C15H19F6N3O3.C8H12N2O/c1-6(25)23-9(11(14(16,17)18)15(19,20)21)13(27)24-5-7-3-2-4-8(7)10(24)12(22)26;9-5-1-3-7-4-2-6-10-8(7)11/h7-11H,2-5H2,1H3,(H2,22,26)(H,23,25);7H,1-4,6H2,(H,10,11)
InChIKeyCGBPXRQFGWNYAX-UHFFFAOYSA-N
XLogP2.16
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile?
The IUPAC name of 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile (CID 166537795) is 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile.
What is the SMILES notation for 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile?
The canonical SMILES for 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile is CC(=O)NC(C(=O)N1CC2CCCC2C1C(N)=O)C(C(F)(F)F)C(F)(F)F.N#CCCC1CCCNC1=O.
What is the InChIKey of 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile?
The InChIKey is CGBPXRQFGWNYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F6N3O3.C8H12N2O/c1-6(25)23-9(11(14(16,17)18)15(19,20)21)13(27)24-5-7-3-2-4-8(7)10(24)12(22)26;9-5-1-3-7-4-2-6-10-8(7)11/h7-11H,2-5H2,1H3,(H2,22,26)(H,23,25);7H,1-4,6H2,(H,10,11).
What are the key properties of 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile?
2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile has a molecular weight of 555.52 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamido-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;3-(2-oxopiperidin-3-yl)propanenitrile is sourced from PubChem (CID 166537795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).