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

C22H19ClF3N5O2 — CID 90415663

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESCOc1ccnc(-c2nnc3n2C[C@H]2CCC[C@@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C22H19ClF3N5O2/c1-33-13-8-9-27-16(10-13)19-28-29-20-17-7-2-4-12(11-30(19)20)31(17)21(32)14-5-3-6-15(18(14)23)22(24,25)26/h3,5-6,8-10,12,17H,2,4,7,11H2,1H3/t12-,17+/m1/s1
InChIKeySDWUWEKAOFIYDK-PXAZEXFGSA-N
MW477.87 g/mol
LogP4.77
Rot. Bonds3

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(4-methoxy-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-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 90415663) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(4-methoxy-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-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
PubChem CID90415663
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESCOc1ccnc(-c2nnc3n2C[C@H]2CCC[C@@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C22H19ClF3N5O2/c1-33-13-8-9-27-16(10-13)19-28-29-20-17-7-2-4-12(11-30(19)20)31(17)21(32)14-5-3-6-15(18(14)23)22(24,25)26/h3,5-6,8-10,12,17H,2,4,7,11H2,1H3/t12-,17+/m1/s1
InChIKeySDWUWEKAOFIYDK-PXAZEXFGSA-N
XLogP4.77
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.77
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]-[(1S,8R)-5-(4-methoxy-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-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 90415663) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(4-methoxy-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-(4-methoxy-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-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is COc1ccnc(-c2nnc3n2C[C@H]2CCC[C@@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The InChIKey is SDWUWEKAOFIYDK-PXAZEXFGSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-33-13-8-9-27-16(10-13)19-28-29-20-17-7-2-4-12(11-30(19)20)31(17)21(32)14-5-3-6-15(18(14)23)22(24,25)26/h3,5-6,8-10,12,17H,2,4,7,11H2,1H3/t12-,17+/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(4-methoxy-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-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 477.87 g/mol, XLogP of 4.77, 3 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]-[(1S,8R)-5-(4-methoxy-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 90415663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).