3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C19H13F9N2O4S — CID 121350771

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H13F9N2O4S/c1-16(32,8-35-12-5-9(17(20,21)22)4-10(6-12)18(23,24)25)15(31)29-11-2-3-14(30(33)34)13(7-11)19(26,27)28/h2-7,32H,8H2,1H3,(H,29,31)
InChIKeyZINANPBTYXTOHR-UHFFFAOYSA-N
MW536.37 g/mol
LogP6.13
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 121350771) has the molecular formula C19H13F9N2O4S and a molecular weight of 536.37 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID121350771
Molecular FormulaC19H13F9N2O4S
Molecular Weight536.37 g/mol
Exact Mass536.05
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C19H13F9N2O4S/c1-16(32,8-35-12-5-9(17(20,21)22)4-10(6-12)18(23,24)25)15(31)29-11-2-3-14(30(33)34)13(7-11)19(26,27)28/h2-7,32H,8H2,1H3,(H,29,31)
InChIKeyZINANPBTYXTOHR-UHFFFAOYSA-N
XLogP6.13
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.37
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 121350771) is 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZINANPBTYXTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F9N2O4S/c1-16(32,8-35-12-5-9(17(20,21)22)4-10(6-12)18(23,24)25)15(31)29-11-2-3-14(30(33)34)13(7-11)19(26,27)28/h2-7,32H,8H2,1H3,(H,29,31).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 536.37 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 121350771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).