(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

C20H31F3N4O3 — CID 166156828

IUPAC(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
SMILESCC(C#N)NC(=O)[C@@H]1C2C(C)(C)[C@@]2(C)CN1C(=O)CNC(=O)C(F)(F)F.CC(C)C
InChIInChI=1S/C16H21F3N4O3.C4H10/c1-8(5-20)22-12(25)10-11-14(2,3)15(11,4)7-23(10)9(24)6-21-13(26)16(17,18)19;1-4(2)3/h8,10-11H,6-7H2,1-4H3,(H,21,26)(H,22,25);4H,1-3H3/t8?,10-,11?,15-;/m0./s1
InChIKeyUOIBXDSMATZFKZ-CAKPZLOVSA-N
MW432.49 g/mol
LogP2.23
Rot. Bonds4

About (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane

(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (PubChem CID 166156828) has the molecular formula C20H31F3N4O3 and a molecular weight of 432.49 g/mol. Its IUPAC name is (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.

Molecular Properties

Compound Name(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
PubChem CID166156828
Molecular FormulaC20H31F3N4O3
Molecular Weight432.49 g/mol
Exact Mass432.23
IUPAC Name(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane
SMILESCC(C#N)NC(=O)[C@@H]1C2C(C)(C)[C@@]2(C)CN1C(=O)CNC(=O)C(F)(F)F.CC(C)C
InChIInChI=1S/C16H21F3N4O3.C4H10/c1-8(5-20)22-12(25)10-11-14(2,3)15(11,4)7-23(10)9(24)6-21-13(26)16(17,18)19;1-4(2)3/h8,10-11H,6-7H2,1-4H3,(H,21,26)(H,22,25);4H,1-3H3/t8?,10-,11?,15-;/m0./s1
InChIKeyUOIBXDSMATZFKZ-CAKPZLOVSA-N
XLogP2.23
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The IUPAC name of (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane (CID 166156828) is (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane.
What is the SMILES notation for (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The canonical SMILES for (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is CC(C#N)NC(=O)[C@@H]1C2C(C)(C)[C@@]2(C)CN1C(=O)CNC(=O)C(F)(F)F.CC(C)C.
What is the InChIKey of (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
The InChIKey is UOIBXDSMATZFKZ-CAKPZLOVSA-N. The full InChI is InChI=1S/C16H21F3N4O3.C4H10/c1-8(5-20)22-12(25)10-11-14(2,3)15(11,4)7-23(10)9(24)6-21-13(26)16(17,18)19;1-4(2)3/h8,10-11H,6-7H2,1-4H3,(H,21,26)(H,22,25);4H,1-3H3/t8?,10-,11?,15-;/m0./s1.
What are the key properties of (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane?
(2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane has a molecular weight of 432.49 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-(1-cyanoethyl)-5,6,6-trimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;2-methylpropane is sourced from PubChem (CID 166156828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).