N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H44F3N5O5 — CID 167481094

IUPACN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(OC1(C)CCC1)C(NC(=O)C1(C(F)(F)F)CCC1)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCCNC1=O)C2(C)C
InChIInChI=1S/C31H44F3N5O5/c1-17(44-29(4)9-6-10-29)22(38-27(43)30(11-7-12-30)31(32,33)34)26(42)39-16-20-21(28(20,2)3)23(39)25(41)37-19(15-35)14-18-8-5-13-36-24(18)40/h17-23H,5-14,16H2,1-4H3,(H,36,40)(H,37,41)(H,38,43)
InChIKeyNGBMCDYMNHMXLQ-UHFFFAOYSA-N
MW623.72 g/mol
LogP2.96
Rot. Bonds10

About N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481094) has the molecular formula C31H44F3N5O5 and a molecular weight of 623.72 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481094
Molecular FormulaC31H44F3N5O5
Molecular Weight623.72 g/mol
Exact Mass623.33
IUPAC NameN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(OC1(C)CCC1)C(NC(=O)C1(C(F)(F)F)CCC1)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCCNC1=O)C2(C)C
InChIInChI=1S/C31H44F3N5O5/c1-17(44-29(4)9-6-10-29)22(38-27(43)30(11-7-12-30)31(32,33)34)26(42)39-16-20-21(28(20,2)3)23(39)25(41)37-19(15-35)14-18-8-5-13-36-24(18)40/h17-23H,5-14,16H2,1-4H3,(H,36,40)(H,37,41)(H,38,43)
InChIKeyNGBMCDYMNHMXLQ-UHFFFAOYSA-N
XLogP2.96
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.72
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481094) is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(OC1(C)CCC1)C(NC(=O)C1(C(F)(F)F)CCC1)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCCNC1=O)C2(C)C.
What is the InChIKey of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is NGBMCDYMNHMXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N5O5/c1-17(44-29(4)9-6-10-29)22(38-27(43)30(11-7-12-30)31(32,33)34)26(42)39-16-20-21(28(20,2)3)23(39)25(41)37-19(15-35)14-18-8-5-13-36-24(18)40/h17-23H,5-14,16H2,1-4H3,(H,36,40)(H,37,41)(H,38,43).
What are the key properties of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 623.72 g/mol, XLogP of 2.96, 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-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-[3-(1-methylcyclobutyl)oxy-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).