N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

C34H34F5N5O7S2 — CID 159912807

IUPACN-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C#N)cc1F.CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(F)cc2)on1
InChIInChI=1S/C17H13F4N3O3S.C17H21FN2O4S/c1-16(2,28(26,27)13-5-3-10(8-22)7-12(13)18)15(25)24-14-6-4-11(9-23-14)17(19,20)21;1-16(2,3)13-10-14(24-20-13)19-15(21)17(4,5)25(22,23)12-8-6-11(18)7-9-12/h3-7,9H,1-2H3,(H,23,24,25);6-10H,1-5H3,(H,19,21)
InChIKeyNXJXLNRQZPIUHU-UHFFFAOYSA-N
MW783.80 g/mol
LogP6.60
Rot. Bonds8

About N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 159912807) has the molecular formula C34H34F5N5O7S2 and a molecular weight of 783.80 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID159912807
Molecular FormulaC34H34F5N5O7S2
Molecular Weight783.80 g/mol
Exact Mass783.18
IUPAC NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C#N)cc1F.CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(F)cc2)on1
InChIInChI=1S/C17H13F4N3O3S.C17H21FN2O4S/c1-16(2,28(26,27)13-5-3-10(8-22)7-12(13)18)15(25)24-14-6-4-11(9-23-14)17(19,20)21;1-16(2,3)13-10-14(24-20-13)19-15(21)17(4,5)25(22,23)12-8-6-11(18)7-9-12/h3-7,9H,1-2H3,(H,23,24,25);6-10H,1-5H3,(H,19,21)
InChIKeyNXJXLNRQZPIUHU-UHFFFAOYSA-N
XLogP6.60
TPSA189.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.80
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (CID 159912807) is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is CC(C)(C(=O)Nc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C#N)cc1F.CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(F)cc2)on1.
What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is NXJXLNRQZPIUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3S.C17H21FN2O4S/c1-16(2,28(26,27)13-5-3-10(8-22)7-12(13)18)15(25)24-14-6-4-11(9-23-14)17(19,20)21;1-16(2,3)13-10-14(24-20-13)19-15(21)17(4,5)25(22,23)12-8-6-11(18)7-9-12/h3-7,9H,1-2H3,(H,23,24,25);6-10H,1-5H3,(H,19,21).
What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 783.80 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-fluorophenyl)sulfonyl-2-methylpropanamide;2-(4-cyano-2-fluorophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 159912807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).