3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide

C27H23F7N2O2S — CID 21170650

IUPAC3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C27H23F7N2O2S/c1-26(2,3)13-17(37)35-15-9-11-16(12-10-15)39-24(14-7-5-4-6-8-14)25(38)36-23-21(30)19(28)18(27(32,33)34)20(29)22(23)31/h4-12,24H,13H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyBBWXPGRWRKGNJS-UHFFFAOYSA-N
MW572.55 g/mol
LogP8.11
Rot. Bonds7

About 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide

3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide (PubChem CID 21170650) has the molecular formula C27H23F7N2O2S and a molecular weight of 572.55 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
PubChem CID21170650
Molecular FormulaC27H23F7N2O2S
Molecular Weight572.55 g/mol
Exact Mass572.14
IUPAC Name3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C27H23F7N2O2S/c1-26(2,3)13-17(37)35-15-9-11-16(12-10-15)39-24(14-7-5-4-6-8-14)25(38)36-23-21(30)19(28)18(27(32,33)34)20(29)22(23)31/h4-12,24H,13H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyBBWXPGRWRKGNJS-UHFFFAOYSA-N
XLogP8.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21171276
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098448
3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22782011
(2S)-N-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2163801
4-oxo-4-[4-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]butanoic acid
CID 22786304
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19317394
2-[4-(phenylcarbamothioylamino)phenyl]sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19712769
N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19712102
3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18907483
2-(4-acetamidophenyl)sulfanyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 22783012
N-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-2-phenylacetamide
CID 23101565
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide (CID 21170650) is 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide is CC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)cc1.
What is the InChIKey of 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
The InChIKey is BBWXPGRWRKGNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7N2O2S/c1-26(2,3)13-17(37)35-15-9-11-16(12-10-15)39-24(14-7-5-4-6-8-14)25(38)36-23-21(30)19(28)18(27(32,33)34)20(29)22(23)31/h4-12,24H,13H2,1-3H3,(H,35,37)(H,36,38).
What are the key properties of 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide?
3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide has a molecular weight of 572.55 g/mol, XLogP of 8.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 21170650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).