3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid

C35H32F3N3O3 — CID 25270217

IUPAC3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C35H32F3N3O3/c36-35(37,38)44-24-10-6-9-22(19-24)28-15-13-25-29(40-28)16-14-27-32(25)39-17-4-5-18-41-30-20-23(34(42)43)11-12-26(30)31(33(27)41)21-7-2-1-3-8-21/h6,9-16,19-21,39H,1-5,7-8,17-18H2,(H,42,43)
InChIKeyRGBQIPROSSTSBR-UHFFFAOYSA-N
MW599.65 g/mol
LogP9.37
Rot. Bonds4

About 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid

3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid (PubChem CID 25270217) has the molecular formula C35H32F3N3O3 and a molecular weight of 599.65 g/mol. Its IUPAC name is 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
PubChem CID25270217
Molecular FormulaC35H32F3N3O3
Molecular Weight599.65 g/mol
Exact Mass599.24
IUPAC Name3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C35H32F3N3O3/c36-35(37,38)44-24-10-6-9-22(19-24)28-15-13-25-29(40-28)16-14-27-32(25)39-17-4-5-18-41-30-20-23(34(42)43)11-12-26(30)31(33(27)41)21-7-2-1-3-8-21/h6,9-16,19-21,39H,1-5,7-8,17-18H2,(H,42,43)
InChIKeyRGBQIPROSSTSBR-UHFFFAOYSA-N
XLogP9.37
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid (CID 25270217) is 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCNc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
The InChIKey is RGBQIPROSSTSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O3/c36-35(37,38)44-24-10-6-9-22(19-24)28-15-13-25-29(40-28)16-14-27-32(25)39-17-4-5-18-41-30-20-23(34(42)43)11-12-26(30)31(33(27)41)21-7-2-1-3-8-21/h6,9-16,19-21,39H,1-5,7-8,17-18H2,(H,42,43).
What are the key properties of 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid?
3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid has a molecular weight of 599.65 g/mol, XLogP of 9.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid is sourced from PubChem (CID 25270217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).