N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H34F3N5O5 — CID 167481149

About N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481149) has the molecular formula C25H34F3N5O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167481149
• Molecular Formula: C25H34F3N5O5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.25
• IUPAC Name: N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3C(C2C(=O)NC(C#N)CC2CCCNC2=O)C3(C)C)CCC1
• InChI: InChI=1S/C25H34F3N5O5/c1-23(2)15-12-33(21(36)18(24(38-3)7-5-8-24)32-22(37)25(26,27)28)17(16(15)23)20(35)31-14(11-29)10-13-6-4-9-30-19(13)34/h13-18H,4-10,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)
• InChIKey: MRFHVPLDZCBJDS-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481149) is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COC1(C(NC(=O)C(F)(F)F)C(=O)N2CC3C(C2C(=O)NC(C#N)CC2CCCNC2=O)C3(C)C)CCC1.

What is the InChIKey of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MRFHVPLDZCBJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O5/c1-23(2)15-12-33(21(36)18(24(38-3)7-5-8-24)32-22(37)25(26,27)28)17(16(15)23)20(35)31-14(11-29)10-13-6-4-9-30-19(13)34/h13-18H,4-10,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,37).

What are the key properties of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 1.01, 8 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]-3-[2-(1-methoxycyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).