3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane

C22H25F2N5O4 — CID 171503883

IUPAC3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane
SMILESCC.O=C(NCC1CCC(c2nc(-c3ccc(=O)[nH]n3)no2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C20H19F2N5O4.C2H6/c21-13-7-12(8-14(22)17(13)29)19(30)23-9-10-1-3-11(4-2-10)20-24-18(27-31-20)15-5-6-16(28)26-25-15;1-2/h5-8,10-11,29H,1-4,9H2,(H,23,30)(H,26,28);1-2H3
InChIKeyRKIVWDQBLQGNLE-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.53
Rot. Bonds5

About 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane

3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane (PubChem CID 171503883) has the molecular formula C22H25F2N5O4 and a molecular weight of 461.47 g/mol. Its IUPAC name is 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane.

Molecular Properties

Compound Name3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane
PubChem CID171503883
Molecular FormulaC22H25F2N5O4
Molecular Weight461.47 g/mol
Exact Mass461.19
IUPAC Name3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane
SMILESCC.O=C(NCC1CCC(c2nc(-c3ccc(=O)[nH]n3)no2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C20H19F2N5O4.C2H6/c21-13-7-12(8-14(22)17(13)29)19(30)23-9-10-1-3-11(4-2-10)20-24-18(27-31-20)15-5-6-16(28)26-25-15;1-2/h5-8,10-11,29H,1-4,9H2,(H,23,30)(H,26,28);1-2H3
InChIKeyRKIVWDQBLQGNLE-UHFFFAOYSA-N
XLogP3.53
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide
CID 171503884
3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide
CID 171469223
2,5-difluoro-4-hydroxy-N-[[4-[3-[5-(trifluoromethyl)pyrazin-2-yl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide
CID 171469243
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 56706456
tert-butyl N-[4-[[(3,5-difluoro-4-hydroxybenzoyl)amino]methyl]cyclohexyl]carbamate
CID 175625005
N-[[4-[6-(4,6-dimethylpyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
CID 171469112
N-[(4-ethylcyclohexyl)methyl]-3,4,5-trifluorobenzamide
CID 63482414
N-[(4-hydroxycyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 106121318
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-(methylamino)propyl]benzamide
CID 120829153
3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
CID 63235633
6-oxo-N-(piperidin-4-ylmethyl)-1H-pyridazine-3-carboxamide
CID 103805411
3,5-difluoro-4-(methylamino)-N-(oxan-4-ylmethyl)benzamide
CID 63707599

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane?
The IUPAC name of 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane (CID 171503883) is 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane.
What is the SMILES notation for 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane?
The canonical SMILES for 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane is CC.O=C(NCC1CCC(c2nc(-c3ccc(=O)[nH]n3)no2)CC1)c1cc(F)c(O)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane?
The InChIKey is RKIVWDQBLQGNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O4.C2H6/c21-13-7-12(8-14(22)17(13)29)19(30)23-9-10-1-3-11(4-2-10)20-24-18(27-31-20)15-5-6-16(28)26-25-15;1-2/h5-8,10-11,29H,1-4,9H2,(H,23,30)(H,26,28);1-2H3.
What are the key properties of 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane?
3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane has a molecular weight of 461.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-hydroxy-N-[[4-[3-(6-oxo-1H-pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide;ethane is sourced from PubChem (CID 171503883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).