3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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

C40H41F3N4O3 — CID 25271250

IUPAC3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C40H41F3N4O3/c41-40(42,43)50-29-11-7-10-27(24-29)33-16-14-30-34(44-33)17-15-32-37(30)46(21-20-45-18-5-2-6-19-45)22-23-47-35-25-28(39(48)49)12-13-31(35)36(38(32)47)26-8-3-1-4-9-26/h7,10-17,24-26H,1-6,8-9,18-23H2,(H,48,49)
InChIKeyMSUYKEXBJGMCND-UHFFFAOYSA-N
MW682.79 g/mol
LogP9.47
Rot. Bonds7

About 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 25271250) has the molecular formula C40H41F3N4O3 and a molecular weight of 682.79 g/mol. Its IUPAC name is 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 CID25271250
Molecular FormulaC40H41F3N4O3
Molecular Weight682.79 g/mol
Exact Mass682.31
IUPAC Name3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C40H41F3N4O3/c41-40(42,43)50-29-11-7-10-27(24-29)33-16-14-30-34(44-33)17-15-32-37(30)46(21-20-45-18-5-2-6-19-45)22-23-47-35-25-28(39(48)49)12-13-31(35)36(38(32)47)26-8-3-1-4-9-26/h7,10-17,24-26H,1-6,8-9,18-23H2,(H,48,49)
InChIKeyMSUYKEXBJGMCND-UHFFFAOYSA-N
XLogP9.47
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 25271250) is 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCN1CCCCC1)c1c-3ccc2nc(-c3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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 MSUYKEXBJGMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N4O3/c41-40(42,43)50-29-11-7-10-27(24-29)33-16-14-30-34(44-33)17-15-32-37(30)46(21-20-45-18-5-2-6-19-45)22-23-47-35-25-28(39(48)49)12-13-31(35)36(38(32)47)26-8-3-1-4-9-26/h7,10-17,24-26H,1-6,8-9,18-23H2,(H,48,49).
What are the key properties of 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 682.79 g/mol, XLogP of 9.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-13-(2-piperidin-1-ylethyl)-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 25271250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).