(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

C66H54F13N15O4 — CID 157181018

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 157181018) has the molecular formula C66H54F13N15O4 and a molecular weight of 1368.23 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 157181018
• Molecular Formula: C66H54F13N15O4
• Molecular Weight: 1368.23 g/mol
• Exact Mass: 1367.43
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2.O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2
• InChI: InChI=1S/C22H18F5N5O.C22H17F4N5O2.C22H19F4N5O/c23-16-3-1-2-15(20(16)32-29-6-7-30-32)21(33)31-14-4-5-19(31)12(8-14)9-18-17(24)10-13(11-28-18)22(25,26)27;23-14-4-1-3-13(19(14)20-27-7-2-8-28-20)21(32)31-12-5-6-15(31)16(9-12)33-18-11-29-17(10-30-18)22(24,25)26;23-17-11-14(22(24,25)26)12-27-18(17)10-13-9-15-5-6-19(13)30(15)21(32)16-3-1-2-4-20(16)31-28-7-8-29-31/h1-3,6-7,10-12,14,19H,4-5,8-9H2;1-4,7-8,10-12,15-16H,5-6,9H2;1-4,7-8,11-13,15,19H,5-6,9-10H2
• InChIKey: AOOLHIVCELEVNO-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 208.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.23
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 157181018) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2.O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2.O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1F)C2.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is AOOLHIVCELEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5O.C22H17F4N5O2.C22H19F4N5O/c23-16-3-1-2-15(20(16)32-29-6-7-30-32)21(33)31-14-4-5-19(31)12(8-14)9-18-17(24)10-13(11-28-18)22(25,26)27;23-14-4-1-3-13(19(14)20-27-7-2-8-28-20)21(32)31-12-5-6-15(31)16(9-12)33-18-11-29-17(10-30-18)22(24,25)26;23-17-11-14(22(24,25)26)12-27-18(17)10-13-9-15-5-6-19(13)30(15)21(32)16-3-1-2-4-20(16)31-28-7-8-29-31/h1-3,6-7,10-12,14,19H,4-5,8-9H2;1-4,7-8,10-12,15-16H,5-6,9H2;1-4,7-8,11-13,15,19H,5-6,9-10H2.

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 1368.23 g/mol, XLogP of 12.17, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 157181018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).