3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol

C20H30F3N3O4 — CID 172569324

IUPAC3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol
SMILESCO.NC(Cc1ccccc1)C(O)C(=O)N[C@H](C=O)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O3.CH4O/c20-19(21,22)14-6-8-25(9-7-14)11-15(12-26)24-18(28)17(27)16(23)10-13-4-2-1-3-5-13;1-2/h1-5,12,14-17,27H,6-11,23H2,(H,24,28);2H,1H3/t15-,16?,17?;/m0./s1
InChIKeyFMXAQTYUTUZGBF-ATGAPBLZSA-N
MW433.47 g/mol
LogP0.48
Rot. Bonds8

About 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol

3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol (PubChem CID 172569324) has the molecular formula C20H30F3N3O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol.

Molecular Properties

Compound Name3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol
PubChem CID172569324
Molecular FormulaC20H30F3N3O4
Molecular Weight433.47 g/mol
Exact Mass433.22
IUPAC Name3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol
SMILESCO.NC(Cc1ccccc1)C(O)C(=O)N[C@H](C=O)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O3.CH4O/c20-19(21,22)14-6-8-25(9-7-14)11-15(12-26)24-18(28)17(27)16(23)10-13-4-2-1-3-5-13;1-2/h1-5,12,14-17,27H,6-11,23H2,(H,24,28);2H,1H3/t15-,16?,17?;/m0./s1
InChIKeyFMXAQTYUTUZGBF-ATGAPBLZSA-N
XLogP0.48
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-amino-2-hydroxy-N-[(1R)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-4-phenylbutanamide
CID 177107752
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide
CID 177107749
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
CID 176511226
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol?
The IUPAC name of 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol (CID 172569324) is 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol.
What is the SMILES notation for 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol?
The canonical SMILES for 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol is CO.NC(Cc1ccccc1)C(O)C(=O)N[C@H](C=O)CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol?
The InChIKey is FMXAQTYUTUZGBF-ATGAPBLZSA-N. The full InChI is InChI=1S/C19H26F3N3O3.CH4O/c20-19(21,22)14-6-8-25(9-7-14)11-15(12-26)24-18(28)17(27)16(23)10-13-4-2-1-3-5-13;1-2/h1-5,12,14-17,27H,6-11,23H2,(H,24,28);2H,1H3/t15-,16?,17?;/m0./s1.
What are the key properties of 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol?
3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol has a molecular weight of 433.47 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol is sourced from PubChem (CID 172569324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).