(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide

C18H16ClF4NO3 — CID 100696900

IUPAC(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
SMILESC[C@H](Oc1ccccc1C(F)(F)F)C(=O)N[C@@H](CO)c1cccc(Cl)c1F
InChIInChI=1S/C18H16ClF4NO3/c1-10(27-15-8-3-2-6-12(15)18(21,22)23)17(26)24-14(9-25)11-5-4-7-13(19)16(11)20/h2-8,10,14,25H,9H2,1H3,(H,24,26)/t10-,14-/m0/s1
InChIKeyYASCTRCMAUKYRB-HZMBPMFUSA-N
MW405.78 g/mol
LogP4.11
Rot. Bonds6

About (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide

(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide (PubChem CID 100696900) has the molecular formula C18H16ClF4NO3 and a molecular weight of 405.78 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
PubChem CID100696900
Molecular FormulaC18H16ClF4NO3
Molecular Weight405.78 g/mol
Exact Mass405.08
IUPAC Name(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide
SMILESC[C@H](Oc1ccccc1C(F)(F)F)C(=O)N[C@@H](CO)c1cccc(Cl)c1F
InChIInChI=1S/C18H16ClF4NO3/c1-10(27-15-8-3-2-6-12(15)18(21,22)23)17(26)24-14(9-25)11-5-4-7-13(19)16(11)20/h2-8,10,14,25H,9H2,1H3,(H,24,26)/t10-,14-/m0/s1
InChIKeyYASCTRCMAUKYRB-HZMBPMFUSA-N
XLogP4.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.78
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119238412
2-(2,3-dichlorophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46633814
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propan-2-ylpropanamide
CID 113276915
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
N-[2-(ethylamino)ethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119507555
N-(1-aminohexan-2-yl)-2-[2-(trifluoromethyl)phenoxy]propanamide;hydrochloride
CID 119667198
(2S)-2-(2-chlorophenoxy)-N-[(1S)-1-phenylpropyl]propanamide
CID 93234576
2-(3-chloro-2-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 114488494
(2R)-2-[2-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 54990962
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 119570702
2-phenyl-3-[2-[2-(trifluoromethyl)phenoxy]propanoylamino]propanoic acid
CID 119254881

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide (CID 100696900) is (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide is C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N[C@@H](CO)c1cccc(Cl)c1F.
What is the InChIKey of (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide?
The InChIKey is YASCTRCMAUKYRB-HZMBPMFUSA-N. The full InChI is InChI=1S/C18H16ClF4NO3/c1-10(27-15-8-3-2-6-12(15)18(21,22)23)17(26)24-14(9-25)11-5-4-7-13(19)16(11)20/h2-8,10,14,25H,9H2,1H3,(H,24,26)/t10-,14-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide?
(2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide has a molecular weight of 405.78 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-[2-(trifluoromethyl)phenoxy]propanamide is sourced from PubChem (CID 100696900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).