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

C31H50F3N5O5 — CID 167481055

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide
SMILESCC.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C17H27NO2.C10H15N3O2.C2H2F3NO.C2H6/c1-11(20-17(6-7-17)12-4-5-12)8-15(19)18-9-13-14(10-18)16(13,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7;1-2/h11-14H,4-10H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7);1-2H3/t11-,13?,14?;;;/m1.../s1
InChIKeyAPRFPUFHBUIALR-SGTIWOGCSA-N
MW629.77 g/mol
LogP3.83
Rot. Bonds9

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

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide (PubChem CID 167481055) has the molecular formula C31H50F3N5O5 and a molecular weight of 629.77 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide
PubChem CID167481055
Molecular FormulaC31H50F3N5O5
Molecular Weight629.77 g/mol
Exact Mass629.38
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide
SMILESCC.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C17H27NO2.C10H15N3O2.C2H2F3NO.C2H6/c1-11(20-17(6-7-17)12-4-5-12)8-15(19)18-9-13-14(10-18)16(13,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7;1-2/h11-14H,4-10H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7);1-2H3/t11-,13?,14?;;;/m1.../s1
InChIKeyAPRFPUFHBUIALR-SGTIWOGCSA-N
XLogP3.83
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide (CID 167481055) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide is CC.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C2CC2)CC1.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)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide?
The InChIKey is APRFPUFHBUIALR-SGTIWOGCSA-N. The full InChI is InChI=1S/C17H27NO2.C10H15N3O2.C2H2F3NO.C2H6/c1-11(20-17(6-7-17)12-4-5-12)8-15(19)18-9-13-14(10-18)16(13,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7;1-2/h11-14H,4-10H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7);1-2H3/t11-,13?,14?;;;/m1.../s1.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide has a molecular weight of 629.77 g/mol, XLogP of 3.83, 9 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)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).