[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

C20H16ClF3N6O — CID 90414372

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ncccn3)n1C2
InChIInChI=1S/C20H16ClF3N6O/c21-15-12(5-2-6-13(15)20(22,23)24)19(31)30-11-4-1-7-14(30)17-27-28-18(29(17)10-11)16-25-8-3-9-26-16/h2-3,5-6,8-9,11,14H,1,4,7,10H2/t11-,14+/m0/s1
InChIKeyFCWVNMGJKGGYLS-SMDDNHRTSA-N
MW448.84 g/mol
LogP4.16
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 90414372) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
PubChem CID90414372
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ncccn3)n1C2
InChIInChI=1S/C20H16ClF3N6O/c21-15-12(5-2-6-13(15)20(22,23)24)19(31)30-11-4-1-7-14(30)17-27-28-18(29(17)10-11)16-25-8-3-9-26-16/h2-3,5-6,8-9,11,14H,1,4,7,10H2/t11-,14+/m0/s1
InChIKeyFCWVNMGJKGGYLS-SMDDNHRTSA-N
XLogP4.16
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.16
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,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 90414372) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ncccn3)n1C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The InChIKey is FCWVNMGJKGGYLS-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c21-15-12(5-2-6-13(15)20(22,23)24)19(31)30-11-4-1-7-14(30)17-27-28-18(29(17)10-11)16-25-8-3-9-26-16/h2-3,5-6,8-9,11,14H,1,4,7,10H2/t11-,14+/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 448.84 g/mol, XLogP of 4.16, 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,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 90414372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).