2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone

C33H30ClF3N6O3 — CID 122673311

IUPAC2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone
SMILESO=C(COc1ccc(CN2CCOCC2)cc1Cl)N1CCc2nc3cc(C(F)(F)F)ccn3c2C1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C33H30ClF3N6O3/c34-26-16-22(19-40-12-14-45-15-13-40)6-7-28(26)46-21-30(44)42-11-9-27-32(41-10-8-24(33(35,36)37)17-29(41)39-27)31(42)23-18-38-43(20-23)25-4-2-1-3-5-25/h1-8,10,16-18,20,31H,9,11-15,19,21H2
InChIKeyVDANYKPSHAWRRA-UHFFFAOYSA-N
MW651.09 g/mol
LogP5.58
Rot. Bonds7

About 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone

2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone (PubChem CID 122673311) has the molecular formula C33H30ClF3N6O3 and a molecular weight of 651.09 g/mol. Its IUPAC name is 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone
PubChem CID122673311
Molecular FormulaC33H30ClF3N6O3
Molecular Weight651.09 g/mol
Exact Mass650.20
IUPAC Name2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone
SMILESO=C(COc1ccc(CN2CCOCC2)cc1Cl)N1CCc2nc3cc(C(F)(F)F)ccn3c2C1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C33H30ClF3N6O3/c34-26-16-22(19-40-12-14-45-15-13-40)6-7-28(26)46-21-30(44)42-11-9-27-32(41-10-8-24(33(35,36)37)17-29(41)39-27)31(42)23-18-38-43(20-23)25-4-2-1-3-5-25/h1-8,10,16-18,20,31H,9,11-15,19,21H2
InChIKeyVDANYKPSHAWRRA-UHFFFAOYSA-N
XLogP5.58
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.09
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?
The IUPAC name of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone (CID 122673311) is 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone.
What is the SMILES notation for 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?
The canonical SMILES for 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone is O=C(COc1ccc(CN2CCOCC2)cc1Cl)N1CCc2nc3cc(C(F)(F)F)ccn3c2C1c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?
The InChIKey is VDANYKPSHAWRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N6O3/c34-26-16-22(19-40-12-14-45-15-13-40)6-7-28(26)46-21-30(44)42-11-9-27-32(41-10-8-24(33(35,36)37)17-29(41)39-27)31(42)23-18-38-43(20-23)25-4-2-1-3-5-25/h1-8,10,16-18,20,31H,9,11-15,19,21H2.
What are the key properties of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone?
2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone has a molecular weight of 651.09 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(morpholin-4-ylmethyl)phenoxy]-1-[3-(1-phenylpyrazol-4-yl)-11-(trifluoromethyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl]ethanone is sourced from PubChem (CID 122673311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).