N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide

C29H45F6N5O5 — CID 167481630

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.CCC(CC)(O[C@H](C)CC(=O)N1CC2C(C1)C2(C)C)C(F)(F)F.NC(=O)C(F)(F)F
InChIInChI=1S/C17H28F3NO2.C10H15N3O2.C2H2F3NO/c1-6-16(7-2,17(18,19)20)23-11(3)8-14(22)21-9-12-13(10-21)15(12,4)5;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h11-13H,6-10H2,1-5H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t11-,12?,13?;;/m1../s1
InChIKeyQERWTEBPPFBVRH-ZZGUDKRMSA-N
MW657.70 g/mol
LogP3.98
Rot. Bonds10

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167481630) has the molecular formula C29H45F6N5O5 and a molecular weight of 657.70 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167481630
Molecular FormulaC29H45F6N5O5
Molecular Weight657.70 g/mol
Exact Mass657.33
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.CCC(CC)(O[C@H](C)CC(=O)N1CC2C(C1)C2(C)C)C(F)(F)F.NC(=O)C(F)(F)F
InChIInChI=1S/C17H28F3NO2.C10H15N3O2.C2H2F3NO/c1-6-16(7-2,17(18,19)20)23-11(3)8-14(22)21-9-12-13(10-21)15(12,4)5;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h11-13H,6-10H2,1-5H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t11-,12?,13?;;/m1../s1
InChIKeyQERWTEBPPFBVRH-ZZGUDKRMSA-N
XLogP3.98
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.70
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide (CID 167481630) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide is CC1(C)CC(CC(C#N)NC=O)C(=O)N1.CCC(CC)(O[C@H](C)CC(=O)N1CC2C(C1)C2(C)C)C(F)(F)F.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is QERWTEBPPFBVRH-ZZGUDKRMSA-N. The full InChI is InChI=1S/C17H28F3NO2.C10H15N3O2.C2H2F3NO/c1-6-16(7-2,17(18,19)20)23-11(3)8-14(22)21-9-12-13(10-21)15(12,4)5;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h11-13H,6-10H2,1-5H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t11-,12?,13?;;/m1../s1.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 657.70 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[3-(trifluoromethyl)pentan-3-yloxy]butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).