[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

C19H14ClF3N6O — CID 87056410

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1[C@@H]2CC[C@@H]1c1nnc(-c3ncccn3)n1C2
InChIInChI=1S/C19H14ClF3N6O/c20-14-11(3-1-4-12(14)19(21,22)23)18(30)29-10-5-6-13(29)16-26-27-17(28(16)9-10)15-24-7-2-8-25-15/h1-4,7-8,10,13H,5-6,9H2/t10-,13-/m1/s1
InChIKeyUHVGGRPPRZVREM-ZWNOBZJWSA-N
MW434.81 g/mol
LogP3.77
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (PubChem CID 87056410) has the molecular formula C19H14ClF3N6O and a molecular weight of 434.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
PubChem CID87056410
Molecular FormulaC19H14ClF3N6O
Molecular Weight434.81 g/mol
Exact Mass434.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1[C@@H]2CC[C@@H]1c1nnc(-c3ncccn3)n1C2
InChIInChI=1S/C19H14ClF3N6O/c20-14-11(3-1-4-12(14)19(21,22)23)18(30)29-10-5-6-13(29)16-26-27-17(28(16)9-10)15-24-7-2-8-25-15/h1-4,7-8,10,13H,5-6,9H2/t10-,13-/m1/s1
InChIKeyUHVGGRPPRZVREM-ZWNOBZJWSA-N
XLogP3.77
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (CID 87056410) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@@H]2CC[C@@H]1c1nnc(-c3ncccn3)n1C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The InChIKey is UHVGGRPPRZVREM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C19H14ClF3N6O/c20-14-11(3-1-4-12(14)19(21,22)23)18(30)29-10-5-6-13(29)16-26-27-17(28(16)9-10)15-24-7-2-8-25-15/h1-4,7-8,10,13H,5-6,9H2/t10-,13-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone has a molecular weight of 434.81 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is sourced from PubChem (CID 87056410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).