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

C14H16ClF3N4O4S — CID 40845246

IUPACN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide
SMILESCC(=O)C1=NO[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(C)(=O)=O)C1
InChIInChI=1S/C14H16ClF3N4O4S/c1-8(23)12-5-10(26-20-12)7-22(27(3,24)25)21(2)13-11(15)4-9(6-19-13)14(16,17)18/h4,6,10H,5,7H2,1-3H3/t10-/m0/s1
InChIKeyMBHFRCWRDMDANJ-JTQLQIEISA-N
MW428.82 g/mol
LogP2.10
Rot. Bonds6

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

N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide (PubChem CID 40845246) has the molecular formula C14H16ClF3N4O4S and a molecular weight of 428.82 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'-methylmethanesulfonohydrazide.

Molecular Properties

Compound NameN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide
PubChem CID40845246
Molecular FormulaC14H16ClF3N4O4S
Molecular Weight428.82 g/mol
Exact Mass428.05
IUPAC NameN-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide
SMILESCC(=O)C1=NO[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(C)(=O)=O)C1
InChIInChI=1S/C14H16ClF3N4O4S/c1-8(23)12-5-10(26-20-12)7-22(27(3,24)25)21(2)13-11(15)4-9(6-19-13)14(16,17)18/h4,6,10H,5,7H2,1-3H3/t10-/m0/s1
InChIKeyMBHFRCWRDMDANJ-JTQLQIEISA-N
XLogP2.10
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 52.10
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'-methylmethanesulfonohydrazide?
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'-methylmethanesulfonohydrazide (CID 40845246) is N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide.
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'-methylmethanesulfonohydrazide?
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'-methylmethanesulfonohydrazide is CC(=O)C1=NO[C@H](CN(N(C)c2ncc(C(F)(F)F)cc2Cl)S(C)(=O)=O)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'-methylmethanesulfonohydrazide?
The InChIKey is MBHFRCWRDMDANJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16ClF3N4O4S/c1-8(23)12-5-10(26-20-12)7-22(27(3,24)25)21(2)13-11(15)4-9(6-19-13)14(16,17)18/h4,6,10H,5,7H2,1-3H3/t10-/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'-methylmethanesulfonohydrazide?
N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide has a molecular weight of 428.82 g/mol, XLogP of 2.10, 6 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'-methylmethanesulfonohydrazide is sourced from PubChem (CID 40845246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).