(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide

C20H15F3IN3O2 — CID 122640140

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2cc(I)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3IN3O2/c1-19(29,11-27-7-6-12-8-14(24)3-5-17(12)27)18(28)26-15-4-2-13(10-25)16(9-15)20(21,22)23/h2-9,29H,11H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyPUUZRLCTFZLFLI-IBGZPJMESA-N
MW513.26 g/mol
LogP4.53
Rot. Bonds4

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide (PubChem CID 122640140) has the molecular formula C20H15F3IN3O2 and a molecular weight of 513.26 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide
PubChem CID122640140
Molecular FormulaC20H15F3IN3O2
Molecular Weight513.26 g/mol
Exact Mass513.02
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2cc(I)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3IN3O2/c1-19(29,11-27-7-6-12-8-14(24)3-5-17(12)27)18(28)26-15-4-2-13(10-25)16(9-15)20(21,22)23/h2-9,29H,11H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyPUUZRLCTFZLFLI-IBGZPJMESA-N
XLogP4.53
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.26
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide (CID 122640140) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide is C[C@](O)(Cn1ccc2cc(I)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide?
The InChIKey is PUUZRLCTFZLFLI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F3IN3O2/c1-19(29,11-27-7-6-12-8-14(24)3-5-17(12)27)18(28)26-15-4-2-13(10-25)16(9-15)20(21,22)23/h2-9,29H,11H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide has a molecular weight of 513.26 g/mol, XLogP of 4.53, 4 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]-2-hydroxy-3-(5-iodoindol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 122640140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).