3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid

C33H29F3N2O3 — CID 59664807

IUPAC3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1c-3ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C33H29F3N2O3/c34-33(35,36)41-22-9-4-8-20(16-22)28-18-26-23-10-5-15-38-29-17-21(32(39)40)11-12-25(29)30(19-6-2-1-3-7-19)31(38)24(23)13-14-27(26)37-28/h4,8-9,11-14,16-19,37H,1-3,5-7,10,15H2,(H,39,40)
InChIKeyXUXSFAWANVYQFA-UHFFFAOYSA-N
MW558.60 g/mol
LogP9.05
Rot. Bonds4

About 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid

3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid (PubChem CID 59664807) has the molecular formula C33H29F3N2O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
PubChem CID59664807
Molecular FormulaC33H29F3N2O3
Molecular Weight558.60 g/mol
Exact Mass558.21
IUPAC Name3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1c-3ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C33H29F3N2O3/c34-33(35,36)41-22-9-4-8-20(16-22)28-18-26-23-10-5-15-38-29-17-21(32(39)40)11-12-25(29)30(19-6-2-1-3-7-19)31(38)24(23)13-14-27(26)37-28/h4,8-9,11-14,16-19,37H,1-3,5-7,10,15H2,(H,39,40)
InChIKeyXUXSFAWANVYQFA-UHFFFAOYSA-N
XLogP9.05
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid (CID 59664807) is 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1c-3ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)cc12.
What is the InChIKey of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
The InChIKey is XUXSFAWANVYQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O3/c34-33(35,36)41-22-9-4-8-20(16-22)28-18-26-23-10-5-15-38-29-17-21(32(39)40)11-12-25(29)30(19-6-2-1-3-7-19)31(38)24(23)13-14-27(26)37-28/h4,8-9,11-14,16-19,37H,1-3,5-7,10,15H2,(H,39,40).
What are the key properties of 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid?
3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid has a molecular weight of 558.60 g/mol, XLogP of 9.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid is sourced from PubChem (CID 59664807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).