3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

C33H27F3N2O4 — CID 59664997

IUPAC3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C33H27F3N2O4/c34-33(35,36)42-22-8-4-7-20(17-22)26-13-11-23-27(37-26)14-12-25-30-29(19-5-2-1-3-6-19)24-10-9-21(32(39)40)18-28(24)38(30)15-16-41-31(23)25/h4,7-14,17-19H,1-3,5-6,15-16H2,(H,39,40)
InChIKeyZCOKPKRZRRWWII-UHFFFAOYSA-N
MW572.58 g/mol
LogP8.56
Rot. Bonds4

About 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (PubChem CID 59664997) has the molecular formula C33H27F3N2O4 and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
PubChem CID59664997
Molecular FormulaC33H27F3N2O4
Molecular Weight572.58 g/mol
Exact Mass572.19
IUPAC Name3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C33H27F3N2O4/c34-33(35,36)42-22-8-4-7-20(17-22)26-13-11-23-27(37-26)14-12-25-30-29(19-5-2-1-3-6-19)24-10-9-21(32(39)40)18-28(24)38(30)15-16-41-31(23)25/h4,7-14,17-19H,1-3,5-6,15-16H2,(H,39,40)
InChIKeyZCOKPKRZRRWWII-UHFFFAOYSA-N
XLogP8.56
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (CID 59664997) is 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The InChIKey is ZCOKPKRZRRWWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O4/c34-33(35,36)42-22-8-4-7-20(17-22)26-13-11-23-27(37-26)14-12-25-30-29(19-5-2-1-3-6-19)24-10-9-21(32(39)40)18-28(24)38(30)15-16-41-31(23)25/h4,7-14,17-19H,1-3,5-6,15-16H2,(H,39,40).
What are the key properties of 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid has a molecular weight of 572.58 g/mol, XLogP of 8.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is sourced from PubChem (CID 59664997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).