(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C69H63F10N15O4 — CID 158062369

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1.Cc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20F4N4O.C23H22F3N5O2.C22H21F3N6O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;1-33-18-5-6-19(21(12-18)31-28-8-9-29-31)22(32)30-17-4-7-20(30)14(11-17)10-16-3-2-15(13-27-16)23(24,25)26;1-13-2-6-18(20(28-13)30-9-8-27-29-30)21(32)31-17-5-7-19(31)14(11-17)10-16-4-3-15(12-26-16)22(23,24)25/h1-6,9-10,13-14,17,20H,7-8,11-12H2;2-3,5-6,8-9,12-14,17,20H,4,7,10-11H2,1H3;2-4,6,8-9,12,14,17,19H,5,7,10-11H2,1H3
InChIKeyFKUNVBHYBINPDW-UHFFFAOYSA-N
MW1356.34 g/mol
LogP12.48
Rot. Bonds13

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 158062369) has the molecular formula C69H63F10N15O4 and a molecular weight of 1356.34 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID158062369
Molecular FormulaC69H63F10N15O4
Molecular Weight1356.34 g/mol
Exact Mass1355.50
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1.Cc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20F4N4O.C23H22F3N5O2.C22H21F3N6O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;1-33-18-5-6-19(21(12-18)31-28-8-9-29-31)22(32)30-17-4-7-20(30)14(11-17)10-16-3-2-15(13-27-16)23(24,25)26;1-13-2-6-18(20(28-13)30-9-8-27-29-30)21(32)31-17-5-7-19(31)14(11-17)10-16-4-3-15(12-26-16)22(23,24)25/h1-6,9-10,13-14,17,20H,7-8,11-12H2;2-3,5-6,8-9,12-14,17,20H,4,7,10-11H2,1H3;2-4,6,8-9,12,14,17,19H,5,7,10-11H2,1H3
InChIKeyFKUNVBHYBINPDW-UHFFFAOYSA-N
XLogP12.48
TPSA208.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms98
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.34
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 158062369) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1.Cc1ccc(C(=O)N2C3CCC2C(Cc2ccc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is FKUNVBHYBINPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O.C23H22F3N5O2.C22H21F3N6O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;1-33-18-5-6-19(21(12-18)31-28-8-9-29-31)22(32)30-17-4-7-20(30)14(11-17)10-16-3-2-15(13-27-16)23(24,25)26;1-13-2-6-18(20(28-13)30-9-8-27-29-30)21(32)31-17-5-7-19(31)14(11-17)10-16-4-3-15(12-26-16)22(23,24)25/h1-6,9-10,13-14,17,20H,7-8,11-12H2;2-3,5-6,8-9,12-14,17,20H,4,7,10-11H2,1H3;2-4,6,8-9,12,14,17,19H,5,7,10-11H2,1H3.
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1356.34 g/mol, XLogP of 12.48, 13 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)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 158062369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).