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

C21H19F6N7O2 — CID 176677468

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

(1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677468) has the molecular formula C21H19F6N7O2 and a molecular weight of 515.42 g/mol. Its IUPAC name is (1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176677468
• Molecular Formula: C21H19F6N7O2
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.15
• IUPAC Name: (1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: Cc1nnc([C@]23C[C@H](C)C[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)c(-n3ncc(C(F)(F)F)n3)c2)o1
• InChI: InChI=1S/C21H19F6N7O2/c1-10-5-13-8-19(7-10,17-31-30-11(2)36-17)33(13)18(35)29-12-3-4-14(20(22,23)24)15(6-12)34-28-9-16(32-34)21(25,26)27/h3-4,6,9-10,13H,5,7-8H2,1-2H3,(H,29,35)/t10-,13-,19+/m1/s1
• InChIKey: LSNAHGCGCXPSFC-FTNGCUSPSA-N
• XLogP: 4.93
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677468) is (1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

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

The canonical SMILES for (1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc([C@]23C[C@H](C)C[C@H](C2)N3C(=O)Nc2ccc(C(F)(F)F)c(-n3ncc(C(F)(F)F)n3)c2)o1.

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

The InChIKey is LSNAHGCGCXPSFC-FTNGCUSPSA-N. The full InChI is InChI=1S/C21H19F6N7O2/c1-10-5-13-8-19(7-10,17-31-30-11(2)36-17)33(13)18(35)29-12-3-4-14(20(22,23)24)15(6-12)34-28-9-16(32-34)21(25,26)27/h3-4,6,9-10,13H,5,7-8H2,1-2H3,(H,29,35)/t10-,13-,19+/m1/s1.

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

(1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 515.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R)-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethyl)-3-[4-(trifluoromethyl)triazol-2-yl]phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).