N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide

C21H25F3N2O2 — CID 66969559

IUPACN-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide
SMILESCC(C)[C@@H](CNC(=O)Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C21H25F3N2O2/c1-14(2)19(12-25-20(28)10-15-6-4-3-5-7-15)26-18-9-8-17(21(22,23)24)11-16(18)13-27/h3-9,11,14,19,26-27H,10,12-13H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKeyLEKBYAKAWBSBAT-LJQANCHMSA-N
MW394.44 g/mol
LogP3.99
Rot. Bonds8

About N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide

N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide (PubChem CID 66969559) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide
PubChem CID66969559
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide
SMILESCC(C)[C@@H](CNC(=O)Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C21H25F3N2O2/c1-14(2)19(12-25-20(28)10-15-6-4-3-5-7-15)26-18-9-8-17(21(22,23)24)11-16(18)13-27/h3-9,11,14,19,26-27H,10,12-13H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKeyLEKBYAKAWBSBAT-LJQANCHMSA-N
XLogP3.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 166630761
CID 166630761
CID 14842755
CID 14842755
CID 14842756
CID 14842756
CID 44270963
CID 44270963
CID 44271039
CID 44271039
CID 44415348
CID 44415348
CID 44416819
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CID 96234719
CID 96234719

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide (CID 66969559) is N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide is CC(C)[C@@H](CNC(=O)Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1CO.
What is the InChIKey of N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide?
The InChIKey is LEKBYAKAWBSBAT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-14(2)19(12-25-20(28)10-15-6-4-3-5-7-15)26-18-9-8-17(21(22,23)24)11-16(18)13-27/h3-9,11,14,19,26-27H,10,12-13H2,1-2H3,(H,25,28)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide?
N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide has a molecular weight of 394.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[2-(hydroxymethyl)-4-(trifluoromethyl)anilino]-3-methylbutyl]-2-phenylacetamide is sourced from PubChem (CID 66969559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).