4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide

C27H29F3N4O5S — CID 89418669

IUPAC4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide
SMILESC=C(NS(=O)(=O)CC(F)(F)F)c1cccc(-c2cc(Oc3ccc(C(=O)NCC4CCCO4)cc3)n(CC)n2)c1
InChIInChI=1S/C27H29F3N4O5S/c1-3-34-25(39-22-11-9-19(10-12-22)26(35)31-16-23-8-5-13-38-23)15-24(32-34)21-7-4-6-20(14-21)18(2)33-40(36,37)17-27(28,29)30/h4,6-7,9-12,14-15,23,33H,2-3,5,8,13,16-17H2,1H3,(H,31,35)
InChIKeyDHUGMUZCDHEFJI-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.72
Rot. Bonds11

About 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide

4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 89418669) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide
PubChem CID89418669
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC Name4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide
SMILESC=C(NS(=O)(=O)CC(F)(F)F)c1cccc(-c2cc(Oc3ccc(C(=O)NCC4CCCO4)cc3)n(CC)n2)c1
InChIInChI=1S/C27H29F3N4O5S/c1-3-34-25(39-22-11-9-19(10-12-22)26(35)31-16-23-8-5-13-38-23)15-24(32-34)21-7-4-6-20(14-21)18(2)33-40(36,37)17-27(28,29)30/h4,6-7,9-12,14-15,23,33H,2-3,5,8,13,16-17H2,1H3,(H,31,35)
InChIKeyDHUGMUZCDHEFJI-UHFFFAOYSA-N
XLogP4.72
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 52914351
N-[[(2R)-oxolan-2-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 40973251
4-(2-methylprop-2-enoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 6472346
N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide
CID 110486700
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
N-[[(2S)-oxolan-2-yl]methyl]-3-(6-phenoxypyrimidin-4-yl)benzamide
CID 95053292
4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44763707
4-(2-ethoxyethoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 41229837
4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]benzamide
CID 95153483
3-(ethylsulfonylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 36701842
N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983005
3-(6-methoxy-3-pyridinyl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 126446000

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide (CID 89418669) is 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide is C=C(NS(=O)(=O)CC(F)(F)F)c1cccc(-c2cc(Oc3ccc(C(=O)NCC4CCCO4)cc3)n(CC)n2)c1.
What is the InChIKey of 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is DHUGMUZCDHEFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c1-3-34-25(39-22-11-9-19(10-12-22)26(35)31-16-23-8-5-13-38-23)15-24(32-34)21-7-4-6-20(14-21)18(2)33-40(36,37)17-27(28,29)30/h4,6-7,9-12,14-15,23,33H,2-3,5,8,13,16-17H2,1H3,(H,31,35).
What are the key properties of 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide?
4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 578.61 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-[3-[1-(2,2,2-trifluoroethylsulfonylamino)ethenyl]phenyl]pyrazol-5-yl]oxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 89418669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).