N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H26F3N5O3 — CID 129271575

IUPACN-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)CC2COCCN2c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cnc21
InChIInChI=1S/C27H26F3N5O3/c1-3-34-24(36)12-21-15-38-8-7-35(21)23-10-18(13-32-25(23)34)22-11-20(14-31-16(22)2)33-26(37)17-5-4-6-19(9-17)27(28,29)30/h4-6,9-11,13-14,21H,3,7-8,12,15H2,1-2H3,(H,33,37)
InChIKeyCYGDGKFJBAEFQF-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.68
Rot. Bonds4

About N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 129271575) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID129271575
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC NameN-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)CC2COCCN2c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cnc21
InChIInChI=1S/C27H26F3N5O3/c1-3-34-24(36)12-21-15-38-8-7-35(21)23-10-18(13-32-25(23)34)22-11-20(14-31-16(22)2)33-26(37)17-5-4-6-19(9-17)27(28,29)30/h4-6,9-11,13-14,21H,3,7-8,12,15H2,1-2H3,(H,33,37)
InChIKeyCYGDGKFJBAEFQF-UHFFFAOYSA-N
XLogP4.68
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 129271575) is N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CCN1C(=O)CC2COCCN2c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cnc21.
What is the InChIKey of N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CYGDGKFJBAEFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-3-34-24(36)12-21-15-38-8-7-35(21)23-10-18(13-32-25(23)34)22-11-20(14-31-16(22)2)33-26(37)17-5-4-6-19(9-17)27(28,29)30/h4-6,9-11,13-14,21H,3,7-8,12,15H2,1-2H3,(H,33,37).
What are the key properties of N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(8-ethyl-9-oxo-13-oxa-1,6,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129271575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).