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

C21H16ClF4N5O — CID 90413841

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-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(-c3ccc(F)cn3)n1C2
InChIInChI=1S/C21H16ClF4N5O/c22-17-13(4-2-5-14(17)21(24,25)26)20(32)31-12-3-1-6-16(31)19-29-28-18(30(19)10-12)15-8-7-11(23)9-27-15/h2,4-5,7-9,12,16H,1,3,6,10H2/t12-,16+/m1/s1
InChIKeyKAXAHUBBXCYPAA-WBMJQRKESA-N
MW465.84 g/mol
LogP4.90
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 90413841) has the molecular formula C21H16ClF4N5O and a molecular weight of 465.84 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-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]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
PubChem CID90413841
Molecular FormulaC21H16ClF4N5O
Molecular Weight465.84 g/mol
Exact Mass465.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-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(-c3ccc(F)cn3)n1C2
InChIInChI=1S/C21H16ClF4N5O/c22-17-13(4-2-5-14(17)21(24,25)26)20(32)31-12-3-1-6-16(31)19-29-28-18(30(19)10-12)15-8-7-11(23)9-27-15/h2,4-5,7-9,12,16H,1,3,6,10H2/t12-,16+/m1/s1
InChIKeyKAXAHUBBXCYPAA-WBMJQRKESA-N
XLogP4.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-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]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 90413841) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-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]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-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]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-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(-c3ccc(F)cn3)n1C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The InChIKey is KAXAHUBBXCYPAA-WBMJQRKESA-N. The full InChI is InChI=1S/C21H16ClF4N5O/c22-17-13(4-2-5-14(17)21(24,25)26)20(32)31-12-3-1-6-16(31)19-29-28-18(30(19)10-12)15-8-7-11(23)9-27-15/h2,4-5,7-9,12,16H,1,3,6,10H2/t12-,16+/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 465.84 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 90413841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).