N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C16H11ClF5NO2S — CID 22287456

IUPACN-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(Sc2ccc(F)c(F)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H11ClF5NO2S/c1-15(25,16(20,21)22)14(24)23-13-5-3-8(6-10(13)17)26-9-2-4-11(18)12(19)7-9/h2-7,25H,1H3,(H,23,24)
InChIKeyRQVOLQOJSQQIAL-UHFFFAOYSA-N
MW411.78 g/mol
LogP5.02
Rot. Bonds4

About N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287456) has the molecular formula C16H11ClF5NO2S and a molecular weight of 411.78 g/mol. Its IUPAC name is N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22287456
Molecular FormulaC16H11ClF5NO2S
Molecular Weight411.78 g/mol
Exact Mass411.01
IUPAC NameN-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(Sc2ccc(F)c(F)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H11ClF5NO2S/c1-15(25,16(20,21)22)14(24)23-13-5-3-8(6-10(13)17)26-9-2-4-11(18)12(19)7-9/h2-7,25H,1H3,(H,23,24)
InChIKeyRQVOLQOJSQQIAL-UHFFFAOYSA-N
XLogP5.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287456) is N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(Sc2ccc(F)c(F)c2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is RQVOLQOJSQQIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5NO2S/c1-15(25,16(20,21)22)14(24)23-13-5-3-8(6-10(13)17)26-9-2-4-11(18)12(19)7-9/h2-7,25H,1H3,(H,23,24).
What are the key properties of N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 411.78 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).