(5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one

C25H23F3N8O3 — CID 145287318

IUPAC(5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one
SMILESCC1=C(C(=O)N2CCN(c3ncc(-c4ccc(C(F)(F)F)cc4)o3)CC2)/C=N\NC(=O)c2cccn2N\C=N\1
InChIInChI=1S/C25H23F3N8O3/c1-16-19(13-31-33-22(37)20-3-2-8-36(20)32-15-30-16)23(38)34-9-11-35(12-10-34)24-29-14-21(39-24)17-4-6-18(7-5-17)25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,30,32)(H,33,37)/b19-16+,31-13-
InChIKeyWRHWOXSQRFSGIN-LQCIHTLZSA-N
MW540.51 g/mol
LogP3.09
Rot. Bonds3

About (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one

(5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one (PubChem CID 145287318) has the molecular formula C25H23F3N8O3 and a molecular weight of 540.51 g/mol. Its IUPAC name is (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one.

Molecular Properties

Compound Name(5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one
PubChem CID145287318
Molecular FormulaC25H23F3N8O3
Molecular Weight540.51 g/mol
Exact Mass540.18
IUPAC Name(5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one
SMILESCC1=C(C(=O)N2CCN(c3ncc(-c4ccc(C(F)(F)F)cc4)o3)CC2)/C=N\NC(=O)c2cccn2N\C=N\1
InChIInChI=1S/C25H23F3N8O3/c1-16-19(13-31-33-22(37)20-3-2-8-36(20)32-15-30-16)23(38)34-9-11-35(12-10-34)24-29-14-21(39-24)17-4-6-18(7-5-17)25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,30,32)(H,33,37)/b19-16+,31-13-
InChIKeyWRHWOXSQRFSGIN-LQCIHTLZSA-N
XLogP3.09
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one?
The IUPAC name of (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one (CID 145287318) is (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one.
What is the SMILES notation for (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one?
The canonical SMILES for (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one is CC1=C(C(=O)N2CCN(c3ncc(-c4ccc(C(F)(F)F)cc4)o3)CC2)/C=N\NC(=O)c2cccn2N\C=N\1.
What is the InChIKey of (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one?
The InChIKey is WRHWOXSQRFSGIN-LQCIHTLZSA-N. The full InChI is InChI=1S/C25H23F3N8O3/c1-16-19(13-31-33-22(37)20-3-2-8-36(20)32-15-30-16)23(38)34-9-11-35(12-10-34)24-29-14-21(39-24)17-4-6-18(7-5-17)25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,30,32)(H,33,37)/b19-16+,31-13-.
What are the key properties of (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one?
(5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one has a molecular weight of 540.51 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-5-methyl-6-[4-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]-1,2,4,8,9-pentazabicyclo[9.3.0]tetradeca-3,5,7,11,13-pentaen-10-one is sourced from PubChem (CID 145287318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).