6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

C25H24ClF3N4O4 — CID 110066062

IUPAC6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESO=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C25H24ClF3N4O4/c26-17-8-9-19-18(14-17)30-23(34)15-32(24(35)16-33-12-10-22(31-33)25(27,28)29)11-4-1-5-13-36-20-6-2-3-7-21(20)37-19/h2-3,6-10,12,14H,1,4-5,11,13,15-16H2,(H,30,34)
InChIKeyODAPUIFNBLNNHQ-UHFFFAOYSA-N
MW536.94 g/mol
LogP5.38
Rot. Bonds2

About 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (PubChem CID 110066062) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
PubChem CID110066062
Molecular FormulaC25H24ClF3N4O4
Molecular Weight536.94 g/mol
Exact Mass536.14
IUPAC Name6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESO=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C25H24ClF3N4O4/c26-17-8-9-19-18(14-17)30-23(34)15-32(24(35)16-33-12-10-22(31-33)25(27,28)29)11-4-1-5-13-36-20-6-2-3-7-21(20)37-19/h2-3,6-10,12,14H,1,4-5,11,13,15-16H2,(H,30,34)
InChIKeyODAPUIFNBLNNHQ-UHFFFAOYSA-N
XLogP5.38
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.94
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-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]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The IUPAC name of 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (CID 110066062) is 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is O=C1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1.
What is the InChIKey of 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The InChIKey is ODAPUIFNBLNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c26-17-8-9-19-18(14-17)30-23(34)15-32(24(35)16-33-12-10-22(31-33)25(27,28)29)11-4-1-5-13-36-20-6-2-3-7-21(20)37-19/h2-3,6-10,12,14H,1,4-5,11,13,15-16H2,(H,30,34).
What are the key properties of 6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
6-chloro-12-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one has a molecular weight of 536.94 g/mol, XLogP of 5.38, 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]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is sourced from PubChem (CID 110066062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).