(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide

C20H24F3N3O5S — CID 24952678

IUPAC(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide
SMILESCC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIInChI=1S/C20H24F3N3O5S/c1-13(2)24-18(19(27)25-28)12-26(32(3,29)30)15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)20(21,22)23/h4-11,13,18,24,28H,12H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyAJNIYVYCXZKNMP-SFHVURJKSA-N
MW475.49 g/mol
LogP3.14
Rot. Bonds9

About (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide

(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide (PubChem CID 24952678) has the molecular formula C20H24F3N3O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide
PubChem CID24952678
Molecular FormulaC20H24F3N3O5S
Molecular Weight475.49 g/mol
Exact Mass475.14
IUPAC Name(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide
SMILESCC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIInChI=1S/C20H24F3N3O5S/c1-13(2)24-18(19(27)25-28)12-26(32(3,29)30)15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)20(21,22)23/h4-11,13,18,24,28H,12H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyAJNIYVYCXZKNMP-SFHVURJKSA-N
XLogP3.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide?
The IUPAC name of (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide (CID 24952678) is (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide is CC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO.
What is the InChIKey of (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide?
The InChIKey is AJNIYVYCXZKNMP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24F3N3O5S/c1-13(2)24-18(19(27)25-28)12-26(32(3,29)30)15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)20(21,22)23/h4-11,13,18,24,28H,12H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide?
(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide has a molecular weight of 475.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 24952678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).