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

C20H14ClF4N5O — CID 87056407

IUPAC[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1Cl)N1[C@@H]2CC[C@@H]1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C20H14ClF4N5O/c21-16-11(5-6-12(22)15(16)20(23,24)25)19(31)30-10-4-7-14(30)18-28-27-17(29(18)9-10)13-3-1-2-8-26-13/h1-3,5-6,8,10,14H,4,7,9H2/t10-,14-/m1/s1
InChIKeyXOBAFBCJBBPMMO-QMTHXVAHSA-N
MW451.81 g/mol
LogP4.51
Rot. Bonds2

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

[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (PubChem CID 87056407) has the molecular formula C20H14ClF4N5O and a molecular weight of 451.81 g/mol. Its IUPAC name is [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-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-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
PubChem CID87056407
Molecular FormulaC20H14ClF4N5O
Molecular Weight451.81 g/mol
Exact Mass451.08
IUPAC Name[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1Cl)N1[C@@H]2CC[C@@H]1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C20H14ClF4N5O/c21-16-11(5-6-12(22)15(16)20(23,24)25)19(31)30-10-4-7-14(30)18-28-27-17(29(18)9-10)13-3-1-2-8-26-13/h1-3,5-6,8,10,14H,4,7,9H2/t10-,14-/m1/s1
InChIKeyXOBAFBCJBBPMMO-QMTHXVAHSA-N
XLogP4.51
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone
CID 90414381
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413982
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone
CID 87056724
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-pyridin-2-yl-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90414395
[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
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 162567769
[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
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 90414826
(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 123448232
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413588
[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrazin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 87057040
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90415422

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-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-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (CID 87056407) is [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-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-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-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-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is O=C(c1ccc(F)c(C(F)(F)F)c1Cl)N1[C@@H]2CC[C@@H]1c1nnc(-c3ccccn3)n1C2.
What is the InChIKey of [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The InChIKey is XOBAFBCJBBPMMO-QMTHXVAHSA-N. The full InChI is InChI=1S/C20H14ClF4N5O/c21-16-11(5-6-12(22)15(16)20(23,24)25)19(31)30-10-4-7-14(30)18-28-27-17(29(18)9-10)13-3-1-2-8-26-13/h1-3,5-6,8,10,14H,4,7,9H2/t10-,14-/m1/s1.
What are the key properties of [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone has a molecular weight of 451.81 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is sourced from PubChem (CID 87056407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).