3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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

C34H29F3N2O3 — CID 59664803

IUPAC3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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)CCCc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C34H29F3N2O3/c35-34(36,37)42-23-9-4-8-21(18-23)28-15-13-25-24-10-5-17-39-30-19-22(33(40)41)11-12-27(30)31(20-6-2-1-3-7-20)32(39)26(24)14-16-29(25)38-28/h4,8-9,11-16,18-20H,1-3,5-7,10,17H2,(H,40,41)
InChIKeySFLSDVKZDZAHND-UHFFFAOYSA-N
MW570.61 g/mol
LogP9.11
Rot. Bonds4

About 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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]-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 59664803) has the molecular formula C34H29F3N2O3 and a molecular weight of 570.61 g/mol. Its IUPAC name is 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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]-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 CID59664803
Molecular FormulaC34H29F3N2O3
Molecular Weight570.61 g/mol
Exact Mass570.21
IUPAC Name3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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)CCCc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C34H29F3N2O3/c35-34(36,37)42-23-9-4-8-21(18-23)28-15-13-25-24-10-5-17-39-30-19-22(33(40)41)11-12-27(30)31(20-6-2-1-3-7-20)32(39)26(24)14-16-29(25)38-28/h4,8-9,11-16,18-20H,1-3,5-7,10,17H2,(H,40,41)
InChIKeySFLSDVKZDZAHND-UHFFFAOYSA-N
XLogP9.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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]-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 59664803) is 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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]-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]-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)CCCc1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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 SFLSDVKZDZAHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N2O3/c35-34(36,37)42-23-9-4-8-21(18-23)28-15-13-25-24-10-5-17-39-30-19-22(33(40)41)11-12-27(30)31(20-6-2-1-3-7-20)32(39)26(24)14-16-29(25)38-28/h4,8-9,11-16,18-20H,1-3,5-7,10,17H2,(H,40,41).
What are the key properties of 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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]-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 570.61 g/mol, XLogP of 9.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-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 59664803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).