6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide

C24H22F3N5O4 — CID 90966946

IUPAC6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cn[nH]c(=O)c1
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)18-3-1-2-4-19(18)30-17-7-5-15(6-8-17)12-28-22(35)23(9-10-36-14-23)31-21(34)16-11-20(33)32-29-13-16/h1-8,11,13,30H,9-10,12,14H2,(H,28,35)(H,31,34)(H,32,33)
InChIKeyAOPRUUFSCRVFEE-UHFFFAOYSA-N
MW501.47 g/mol
LogP2.74
Rot. Bonds7

About 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide

6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide (PubChem CID 90966946) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide
PubChem CID90966946
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cn[nH]c(=O)c1
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)18-3-1-2-4-19(18)30-17-7-5-15(6-8-17)12-28-22(35)23(9-10-36-14-23)31-21(34)16-11-20(33)32-29-13-16/h1-8,11,13,30H,9-10,12,14H2,(H,28,35)(H,31,34)(H,32,33)
InChIKeyAOPRUUFSCRVFEE-UHFFFAOYSA-N
XLogP2.74
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide?
The IUPAC name of 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide (CID 90966946) is 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide.
What is the SMILES notation for 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide?
The canonical SMILES for 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide is O=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cn[nH]c(=O)c1.
What is the InChIKey of 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide?
The InChIKey is AOPRUUFSCRVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c25-24(26,27)18-3-1-2-4-19(18)30-17-7-5-15(6-8-17)12-28-22(35)23(9-10-36-14-23)31-21(34)16-11-20(33)32-29-13-16/h1-8,11,13,30H,9-10,12,14H2,(H,28,35)(H,31,34)(H,32,33).
What are the key properties of 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide?
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide is sourced from PubChem (CID 90966946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).