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

C17H14F3IN2O5 — CID 10436349

IUPAC(2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3IN2O5/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyPJANTQSJBUANIU-INIZCTEOSA-N
MW510.21 g/mol
LogP3.99
Rot. Bonds6

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

(2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 10436349) has the molecular formula C17H14F3IN2O5 and a molecular weight of 510.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID10436349
Molecular FormulaC17H14F3IN2O5
Molecular Weight510.21 g/mol
Exact Mass509.99
IUPAC Name(2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3IN2O5/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyPJANTQSJBUANIU-INIZCTEOSA-N
XLogP3.99
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Andarine
CID 9824562
S-3-(4-Fluorophenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide
CID 5288215
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
CID 10174090
(2S)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10364736
(2S)-3-(4-bromophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10434518
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 11200352
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
CID 11201505
Nonsteroidal AR Ligand, S-7
CID 11235641
arylisothiocyanato derivative, R-23
CID 23644734
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-nitrophenoxy)propanamide
CID 24892824
(2R)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10201099
(2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 11350506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 10436349) is (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is C[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PJANTQSJBUANIU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3IN2O5/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 510.21 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10436349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).