4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine

C25H28F3N7O3S — CID 134156448

IUPAC4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine
SMILESCS(=O)(=O)N1CCCc2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C25H28F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2,4,6-8,14,16H,3,5,9-13,15H2,1H3,(H2,30,31,32,33)
InChIKeyBHHAWDHWFJBPHA-UHFFFAOYSA-N
MW563.61 g/mol
LogP3.79
Rot. Bonds2

About 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine

4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine (PubChem CID 134156448) has the molecular formula C25H28F3N7O3S and a molecular weight of 563.61 g/mol. Its IUPAC name is 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine.

Molecular Properties

Compound Name4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine
PubChem CID134156448
Molecular FormulaC25H28F3N7O3S
Molecular Weight563.61 g/mol
Exact Mass563.19
IUPAC Name4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine
SMILESCS(=O)(=O)N1CCCc2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21
InChIInChI=1S/C25H28F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2,4,6-8,14,16H,3,5,9-13,15H2,1H3,(H2,30,31,32,33)
InChIKeyBHHAWDHWFJBPHA-UHFFFAOYSA-N
XLogP3.79
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine?
The IUPAC name of 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine (CID 134156448) is 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine.
What is the SMILES notation for 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine?
The canonical SMILES for 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine is CS(=O)(=O)N1CCCc2cc(ccc2N2CCOCC2)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21.
What is the InChIKey of 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine?
The InChIKey is BHHAWDHWFJBPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3S/c1-39(36,37)35-9-3-5-17-14-19(6-7-21(17)34-10-12-38-13-11-34)32-24-31-16-20(25(26,27)28)22(33-24)30-15-18-4-2-8-29-23(18)35/h2,4,6-8,14,16H,3,5,9-13,15H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine?
4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine has a molecular weight of 563.61 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(24),3,5,7(25),10(15),11,13,20,22-nonaen-21-yl]morpholine is sourced from PubChem (CID 134156448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).