(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide

C17H24F3NO4 — CID 139414551

IUPAC(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
SMILESCOC[C@H](NC(=O)C[C@H](O)C(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H24F3NO4/c1-16(2,3)14(22)9-15(23)21-13(10-24-4)11-6-5-7-12(8-11)25-17(18,19)20/h5-8,13-14,22H,9-10H2,1-4H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyRYKRGJLBQWKBGT-KBPBESRZSA-N
MW363.38 g/mol
LogP3.19
Rot. Bonds7

About (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide

(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide (PubChem CID 139414551) has the molecular formula C17H24F3NO4 and a molecular weight of 363.38 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
PubChem CID139414551
Molecular FormulaC17H24F3NO4
Molecular Weight363.38 g/mol
Exact Mass363.17
IUPAC Name(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
SMILESCOC[C@H](NC(=O)C[C@H](O)C(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H24F3NO4/c1-16(2,3)14(22)9-15(23)21-13(10-24-4)11-6-5-7-12(8-11)25-17(18,19)20/h5-8,13-14,22H,9-10H2,1-4H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyRYKRGJLBQWKBGT-KBPBESRZSA-N
XLogP3.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide with MolForge

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Related Compounds

N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 139414492
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 175213315
CID 157197673
CID 157197673
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
N-[2-ethoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 155778224
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 168802536

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide?
The IUPAC name of (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide (CID 139414551) is (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide is COC[C@H](NC(=O)C[C@H](O)C(C)(C)C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide?
The InChIKey is RYKRGJLBQWKBGT-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24F3NO4/c1-16(2,3)14(22)9-15(23)21-13(10-24-4)11-6-5-7-12(8-11)25-17(18,19)20/h5-8,13-14,22H,9-10H2,1-4H3,(H,21,23)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide?
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide has a molecular weight of 363.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 139414551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).