(2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C18H17F3N2O6 — CID 11350506

IUPAC(2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N2O6/c1-17(25,10-29-13-6-4-12(28-2)5-7-13)16(24)22-11-3-8-15(23(26)27)14(9-11)18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyCIWUJQDQZXMWRL-KRWDZBQOSA-N
MW414.34 g/mol
LogP3.39
Rot. Bonds7

About (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

(2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 11350506) has the molecular formula C18H17F3N2O6 and a molecular weight of 414.34 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID11350506
Molecular FormulaC18H17F3N2O6
Molecular Weight414.34 g/mol
Exact Mass414.10
IUPAC Name(2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3N2O6/c1-17(25,10-29-13-6-4-12(28-2)5-7-13)16(24)22-11-3-8-15(23(26)27)14(9-11)18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyCIWUJQDQZXMWRL-KRWDZBQOSA-N
XLogP3.39
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 11350506) is (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is COc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is CIWUJQDQZXMWRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17F3N2O6/c1-17(25,10-29-13-6-4-12(28-2)5-7-13)16(24)22-11-3-8-15(23(26)27)14(9-11)18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 414.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 11350506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).