21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

C24H22ClF3N4O5 — CID 133066563

IUPAC21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESO=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C24H22ClF3N4O5/c25-16-5-6-18-17(13-16)29-22(33)14-31(23(34)15-32-8-7-21(30-32)24(26,27)28)9-10-35-11-12-36-19-3-1-2-4-20(19)37-18/h1-8,13H,9-12,14-15H2,(H,29,33)
InChIKeyHEQCRPRTNVBZAI-UHFFFAOYSA-N
MW538.91 g/mol
LogP4.22
Rot. Bonds2

About 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (PubChem CID 133066563) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.

Molecular Properties

Compound Name21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
PubChem CID133066563
Molecular FormulaC24H22ClF3N4O5
Molecular Weight538.91 g/mol
Exact Mass538.12
IUPAC Name21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESO=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C24H22ClF3N4O5/c25-16-5-6-18-17(13-16)29-22(33)14-31(23(34)15-32-8-7-21(30-32)24(26,27)28)9-10-35-11-12-36-19-3-1-2-4-20(19)37-18/h1-8,13H,9-12,14-15H2,(H,29,33)
InChIKeyHEQCRPRTNVBZAI-UHFFFAOYSA-N
XLogP4.22
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The IUPAC name of 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (CID 133066563) is 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.
What is the SMILES notation for 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The canonical SMILES for 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is O=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1.
What is the InChIKey of 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The InChIKey is HEQCRPRTNVBZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/c25-16-5-6-18-17(13-16)29-22(33)14-31(23(34)15-32-8-7-21(30-32)24(26,27)28)9-10-35-11-12-36-19-3-1-2-4-20(19)37-18/h1-8,13H,9-12,14-15H2,(H,29,33).
What are the key properties of 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one has a molecular weight of 538.91 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-15-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is sourced from PubChem (CID 133066563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).