(2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide

C18H19ClF3NO3S — CID 38789335

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide
SMILESCc1ccc([C@@](O)(CCNC(=O)[C@H](C)Sc2ccc(Cl)cc2)C(F)(F)F)o1
InChIInChI=1S/C18H19ClF3NO3S/c1-11-3-8-15(26-11)17(25,18(20,21)22)9-10-23-16(24)12(2)27-14-6-4-13(19)5-7-14/h3-8,12,25H,9-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyYHUOYXWXVFWCDG-SJCJKPOMSA-N
MW421.87 g/mol
LogP4.68
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide (PubChem CID 38789335) has the molecular formula C18H19ClF3NO3S and a molecular weight of 421.87 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide
PubChem CID38789335
Molecular FormulaC18H19ClF3NO3S
Molecular Weight421.87 g/mol
Exact Mass421.07
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide
SMILESCc1ccc([C@@](O)(CCNC(=O)[C@H](C)Sc2ccc(Cl)cc2)C(F)(F)F)o1
InChIInChI=1S/C18H19ClF3NO3S/c1-11-3-8-15(26-11)17(25,18(20,21)22)9-10-23-16(24)12(2)27-14-6-4-13(19)5-7-14/h3-8,12,25H,9-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyYHUOYXWXVFWCDG-SJCJKPOMSA-N
XLogP4.68
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide (CID 38789335) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide is Cc1ccc([C@@](O)(CCNC(=O)[C@H](C)Sc2ccc(Cl)cc2)C(F)(F)F)o1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide?
The InChIKey is YHUOYXWXVFWCDG-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H19ClF3NO3S/c1-11-3-8-15(26-11)17(25,18(20,21)22)9-10-23-16(24)12(2)27-14-6-4-13(19)5-7-14/h3-8,12,25H,9-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide has a molecular weight of 421.87 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]propanamide is sourced from PubChem (CID 38789335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).