(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide

C18H14F4N2O3 — CID 10068441

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N2O3/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyPBDLETFMTMGDKP-KRWDZBQOSA-N
MW382.31 g/mol
LogP3.48
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide (PubChem CID 10068441) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
PubChem CID10068441
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N2O3/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyPBDLETFMTMGDKP-KRWDZBQOSA-N
XLogP3.48
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide (CID 10068441) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide is C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide?
The InChIKey is PBDLETFMTMGDKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide has a molecular weight of 382.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10068441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).