[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C26H26F3N5O — CID 137396144

IUPAC[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ncccn2)c2c(n1)[C@H]1[C@H](C)C[C@H](C)[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C26H26F3N5O/c1-13-11-14(2)23-21-18(22(33-16(4)32-21)24-30-9-6-10-31-24)12-20(13)34(23)25(35)17-7-5-8-19(15(17)3)26(27,28)29/h5-10,13-14,20,23H,11-12H2,1-4H3/t13-,14+,20+,23+/m0/s1
InChIKeyXVRYXRFJHHHBKH-BENQBYDOSA-N
MW481.52 g/mol
LogP5.35
Rot. Bonds2

About [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 137396144) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID137396144
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ncccn2)c2c(n1)[C@H]1[C@H](C)C[C@H](C)[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C26H26F3N5O/c1-13-11-14(2)23-21-18(22(33-16(4)32-21)24-30-9-6-10-31-24)12-20(13)34(23)25(35)17-7-5-8-19(15(17)3)26(27,28)29/h5-10,13-14,20,23H,11-12H2,1-4H3/t13-,14+,20+,23+/m0/s1
InChIKeyXVRYXRFJHHHBKH-BENQBYDOSA-N
XLogP5.35
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 137396144) is [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ncccn2)c2c(n1)[C@H]1[C@H](C)C[C@H](C)[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is XVRYXRFJHHHBKH-BENQBYDOSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-13-11-14(2)23-21-18(22(33-16(4)32-21)24-30-9-6-10-31-24)12-20(13)34(23)25(35)17-7-5-8-19(15(17)3)26(27,28)29/h5-10,13-14,20,23H,11-12H2,1-4H3/t13-,14+,20+,23+/m0/s1.
What are the key properties of [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 481.52 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 137396144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).