3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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

C42H45F3N4O3 — CID 25266708

IUPAC3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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
SMILESCCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccc4nc(-c5cccc(OC(F)(F)F)c5)ccc4c32)C1
InChIInChI=1S/C42H45F3N4O3/c1-2-47-20-7-8-27(26-47)19-21-48-22-23-49-37-25-30(41(50)51)13-14-33(37)38(28-9-4-3-5-10-28)40(49)34-16-18-36-32(39(34)48)15-17-35(46-36)29-11-6-12-31(24-29)52-42(43,44)45/h6,11-18,24-25,27-28H,2-5,7-10,19-23,26H2,1H3,(H,50,51)
InChIKeyAZTNACRUKQKXGM-UHFFFAOYSA-N
MW710.84 g/mol
LogP10.11
Rot. Bonds8

About 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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 25266708) has the molecular formula C42H45F3N4O3 and a molecular weight of 710.84 g/mol. Its IUPAC name is 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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 CID25266708
Molecular FormulaC42H45F3N4O3
Molecular Weight710.84 g/mol
Exact Mass710.34
IUPAC Name3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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
SMILESCCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccc4nc(-c5cccc(OC(F)(F)F)c5)ccc4c32)C1
InChIInChI=1S/C42H45F3N4O3/c1-2-47-20-7-8-27(26-47)19-21-48-22-23-49-37-25-30(41(50)51)13-14-33(37)38(28-9-4-3-5-10-28)40(49)34-16-18-36-32(39(34)48)15-17-35(46-36)29-11-6-12-31(24-29)52-42(43,44)45/h6,11-18,24-25,27-28H,2-5,7-10,19-23,26H2,1H3,(H,50,51)
InChIKeyAZTNACRUKQKXGM-UHFFFAOYSA-N
XLogP10.11
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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 25266708) is 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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 CCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccc4nc(-c5cccc(OC(F)(F)F)c5)ccc4c32)C1.
What is the InChIKey of 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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 AZTNACRUKQKXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O3/c1-2-47-20-7-8-27(26-47)19-21-48-22-23-49-37-25-30(41(50)51)13-14-33(37)38(28-9-4-3-5-10-28)40(49)34-16-18-36-32(39(34)48)15-17-35(46-36)29-11-6-12-31(24-29)52-42(43,44)45/h6,11-18,24-25,27-28H,2-5,7-10,19-23,26H2,1H3,(H,50,51).
What are the key properties of 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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 710.84 g/mol, XLogP of 10.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[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 25266708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).