N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C18H19F3N2O2S — CID 2533262

IUPACN-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1
InChIInChI=1S/C18H19F3N2O2S/c1-11-8-16(12(2)23(11)10-18(19,20)21)17(25)9-26-15-6-4-14(5-7-15)22-13(3)24/h4-8H,9-10H2,1-3H3,(H,22,24)
InChIKeyFLOHQFXSGSYFJB-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.60
Rot. Bonds6

About N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2533262) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2533262
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC NameN-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1
InChIInChI=1S/C18H19F3N2O2S/c1-11-8-16(12(2)23(11)10-18(19,20)21)17(25)9-26-15-6-4-14(5-7-15)22-13(3)24/h4-8H,9-10H2,1-3H3,(H,22,24)
InChIKeyFLOHQFXSGSYFJB-UHFFFAOYSA-N
XLogP4.60
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 2533262) is N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1.
What is the InChIKey of N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is FLOHQFXSGSYFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-11-8-16(12(2)23(11)10-18(19,20)21)17(25)9-26-15-6-4-14(5-7-15)22-13(3)24/h4-8H,9-10H2,1-3H3,(H,22,24).
What are the key properties of N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 384.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2533262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).