N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide

C20H17ClF6N4O4S — CID 42550512

IUPACN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide
SMILESCC(=O)C1=NO[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H17ClF6N4O4S/c1-11(32)17-8-14(35-29-17)10-31(30(2)18-16(21)7-13(9-28-18)20(25,26)27)36(33,34)15-5-3-4-12(6-15)19(22,23)24/h3-7,9,14H,8,10H2,1-2H3/t14-/m0/s1
InChIKeyKYUGGLBTNUGZEM-AWEZNQCLSA-N
MW558.89 g/mol
LogP4.55
Rot. Bonds7

About N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide

N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide (PubChem CID 42550512) has the molecular formula C20H17ClF6N4O4S and a molecular weight of 558.89 g/mol. Its IUPAC name is N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide.

Molecular Properties

Compound NameN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide
PubChem CID42550512
Molecular FormulaC20H17ClF6N4O4S
Molecular Weight558.89 g/mol
Exact Mass558.06
IUPAC NameN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide
SMILESCC(=O)C1=NO[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H17ClF6N4O4S/c1-11(32)17-8-14(35-29-17)10-31(30(2)18-16(21)7-13(9-28-18)20(25,26)27)36(33,34)15-5-3-4-12(6-15)19(22,23)24/h3-7,9,14H,8,10H2,1-2H3/t14-/m0/s1
InChIKeyKYUGGLBTNUGZEM-AWEZNQCLSA-N
XLogP4.55
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.89
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?
The IUPAC name of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide (CID 42550512) is N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide.
What is the SMILES notation for N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?
The canonical SMILES for N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide is CC(=O)C1=NO[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?
The InChIKey is KYUGGLBTNUGZEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17ClF6N4O4S/c1-11(32)17-8-14(35-29-17)10-31(30(2)18-16(21)7-13(9-28-18)20(25,26)27)36(33,34)15-5-3-4-12(6-15)19(22,23)24/h3-7,9,14H,8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide?
N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide has a molecular weight of 558.89 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide is sourced from PubChem (CID 42550512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).