N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide

C37H39F3N4O4 — CID 123877848

IUPACN,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(-c3cccc(OC(F)(F)F)c3)cc1C(=O)N1Cc3ccccc3CC1CCO2
InChIInChI=1S/C37H39F3N4O4/c1-3-5-17-42(18-6-4-2)36(46)32-23-34-44(41-32)33-15-14-27(26-12-9-13-30(21-26)48-37(38,39)40)22-31(33)35(45)43-24-28-11-8-7-10-25(28)20-29(43)16-19-47-34/h7-15,21-23,29H,3-6,16-20,24H2,1-2H3
InChIKeyDBYKDCCGERSWLO-UHFFFAOYSA-N
MW660.74 g/mol
LogP7.83
Rot. Bonds9

About N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide

N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide (PubChem CID 123877848) has the molecular formula C37H39F3N4O4 and a molecular weight of 660.74 g/mol. Its IUPAC name is N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide
PubChem CID123877848
Molecular FormulaC37H39F3N4O4
Molecular Weight660.74 g/mol
Exact Mass660.29
IUPAC NameN,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(-c3cccc(OC(F)(F)F)c3)cc1C(=O)N1Cc3ccccc3CC1CCO2
InChIInChI=1S/C37H39F3N4O4/c1-3-5-17-42(18-6-4-2)36(46)32-23-34-44(41-32)33-15-14-27(26-12-9-13-30(21-26)48-37(38,39)40)22-31(33)35(45)43-24-28-11-8-7-10-25(28)20-29(43)16-19-47-34/h7-15,21-23,29H,3-6,16-20,24H2,1-2H3
InChIKeyDBYKDCCGERSWLO-UHFFFAOYSA-N
XLogP7.83
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide?
The IUPAC name of N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide (CID 123877848) is N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide.
What is the SMILES notation for N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide?
The canonical SMILES for N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide is CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(-c3cccc(OC(F)(F)F)c3)cc1C(=O)N1Cc3ccccc3CC1CCO2.
What is the InChIKey of N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide?
The InChIKey is DBYKDCCGERSWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4O4/c1-3-5-17-42(18-6-4-2)36(46)32-23-34-44(41-32)33-15-14-27(26-12-9-13-30(21-26)48-37(38,39)40)22-31(33)35(45)43-24-28-11-8-7-10-25(28)20-29(43)16-19-47-34/h7-15,21-23,29H,3-6,16-20,24H2,1-2H3.
What are the key properties of N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide?
N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide has a molecular weight of 660.74 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-14-oxa-1,9,10-triazapentacyclo[15.8.0.03,8.09,13.019,24]pentacosa-3(8),4,6,10,12,19,21,23-octaene-11-carboxamide is sourced from PubChem (CID 123877848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).