(3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H19ClF3N7O2 — CID 176677382

About (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677382) has the molecular formula C20H19ClF3N7O2 and a molecular weight of 481.87 g/mol. Its IUPAC name is (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176677382
• Molecular Formula: C20H19ClF3N7O2
• Molecular Weight: 481.87 g/mol
• Exact Mass: 481.12
• IUPAC Name: (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: Cc1nnc(C23C[C@H](C)C[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)c(-n3ncc(Cl)n3)c2)o1
• InChI: InChI=1S/C20H19ClF3N7O2/c1-10-5-13-8-19(7-10,17-28-27-11(2)33-17)30(13)18(32)26-12-3-4-14(20(22,23)24)15(6-12)31-25-9-16(21)29-31/h3-4,6,9-10,13H,5,7-8H2,1-2H3,(H,26,32)/t10-,13-,19?/m1/s1
• InChIKey: DGNJOBRQIGQHLY-RKKNFGMESA-N
• XLogP: 4.56
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.87
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677382) is (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc(C23C[C@H](C)C[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)c(-n3ncc(Cl)n3)c2)o1.

What is the InChIKey of (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is DGNJOBRQIGQHLY-RKKNFGMESA-N. The full InChI is InChI=1S/C20H19ClF3N7O2/c1-10-5-13-8-19(7-10,17-28-27-11(2)33-17)30(13)18(32)26-12-3-4-14(20(22,23)24)15(6-12)31-25-9-16(21)29-31/h3-4,6,9-10,13H,5,7-8H2,1-2H3,(H,26,32)/t10-,13-,19?/m1/s1.

What are the key properties of (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 481.87 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-N-[3-(4-chlorotriazol-2-yl)-4-(trifluoromethyl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).