6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

C26H26ClF3N4O4 — CID 110066092

IUPAC6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESO=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C26H26ClF3N4O4/c27-18-9-10-20-19(15-18)31-24(35)16-33(25(36)17-34-13-11-23(32-34)26(28,29)30)12-5-1-2-6-14-37-21-7-3-4-8-22(21)38-20/h3-4,7-11,13,15H,1-2,5-6,12,14,16-17H2,(H,31,35)
InChIKeyXNZJAMNMGPEFNP-UHFFFAOYSA-N
MW550.97 g/mol
LogP5.77
Rot. Bonds2

About 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (PubChem CID 110066092) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 g/mol. Its IUPAC name is 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
PubChem CID110066092
Molecular FormulaC26H26ClF3N4O4
Molecular Weight550.97 g/mol
Exact Mass550.16
IUPAC Name6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESO=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C26H26ClF3N4O4/c27-18-9-10-20-19(15-18)31-24(35)16-33(25(36)17-34-13-11-23(32-34)26(28,29)30)12-5-1-2-6-14-37-21-7-3-4-8-22(21)38-20/h3-4,7-11,13,15H,1-2,5-6,12,14,16-17H2,(H,31,35)
InChIKeyXNZJAMNMGPEFNP-UHFFFAOYSA-N
XLogP5.77
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The IUPAC name of 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (CID 110066092) is 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is O=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCCCOc2ccccc2Oc2ccc(Cl)cc2N1.
What is the InChIKey of 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The InChIKey is XNZJAMNMGPEFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4/c27-18-9-10-20-19(15-18)31-24(35)16-33(25(36)17-34-13-11-23(32-34)26(28,29)30)12-5-1-2-6-14-37-21-7-3-4-8-22(21)38-20/h3-4,7-11,13,15H,1-2,5-6,12,14,16-17H2,(H,31,35).
What are the key properties of 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one has a molecular weight of 550.97 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is sourced from PubChem (CID 110066092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).