(1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H31F3N4O3 — CID 169291133

IUPAC(1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](C#N)NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C21H31F3N4O3/c1-10(2)12(8-25)26-16(29)14-13-11(20(13,6)7)9-28(14)17(30)15(19(3,4)5)27-18(31)21(22,23)24/h10-15H,9H2,1-7H3,(H,26,29)(H,27,31)/t11-,12+,13-,14?,15+/m0/s1
InChIKeyICDRNFTZLAQMCM-KDLCZHGXSA-N
MW444.50 g/mol
LogP2.23
Rot. Bonds5

About (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169291133) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169291133
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Name(1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](C#N)NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIInChI=1S/C21H31F3N4O3/c1-10(2)12(8-25)26-16(29)14-13-11(20(13,6)7)9-28(14)17(30)15(19(3,4)5)27-18(31)21(22,23)24/h10-15H,9H2,1-7H3,(H,26,29)(H,27,31)/t11-,12+,13-,14?,15+/m0/s1
InChIKeyICDRNFTZLAQMCM-KDLCZHGXSA-N
XLogP2.23
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169291133) is (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](C#N)NC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ICDRNFTZLAQMCM-KDLCZHGXSA-N. The full InChI is InChI=1S/C21H31F3N4O3/c1-10(2)12(8-25)26-16(29)14-13-11(20(13,6)7)9-28(14)17(30)15(19(3,4)5)27-18(31)21(22,23)24/h10-15H,9H2,1-7H3,(H,26,29)(H,27,31)/t11-,12+,13-,14?,15+/m0/s1.
What are the key properties of (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[(1S)-1-cyano-2-methylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).