(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C17H23ClFNO4 — CID 163573593

IUPAC(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESC[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C17H23ClFNO4/c1-10(8-20-16(24)15(23)17(2,3)9-21)6-14(22)12-7-11(18)4-5-13(12)19/h4-5,7,10,15,21,23H,6,8-9H2,1-3H3,(H,20,24)/t10-,15+/m1/s1
InChIKeyMHAPNUHMVQAZIT-BMIGLBTASA-N
MW359.83 g/mol
LogP2.18
Rot. Bonds8

About (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide

(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 163573593) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID163573593
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Name(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESC[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C17H23ClFNO4/c1-10(8-20-16(24)15(23)17(2,3)9-21)6-14(22)12-7-11(18)4-5-13(12)19/h4-5,7,10,15,21,23H,6,8-9H2,1-3H3,(H,20,24)/t10-,15+/m1/s1
InChIKeyMHAPNUHMVQAZIT-BMIGLBTASA-N
XLogP2.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane
CID 163616030
(2R)-N-[(2S)-3-(3-chloroanilino)-2-methyl-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 156785151
N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide
CID 150060123
(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen
CID 163438030
(4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid
CID 163539862
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one
CID 114885174
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
5-chloro-N-(2,3-dihydroxypropyl)-2-fluorobenzamide
CID 66175370
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
N-[1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]-4-fluoro-5-methoxy-2-phosphanylbenzamide
CID 154966994
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 163573593) is (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)CC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is MHAPNUHMVQAZIT-BMIGLBTASA-N. The full InChI is InChI=1S/C17H23ClFNO4/c1-10(8-20-16(24)15(23)17(2,3)9-21)6-14(22)12-7-11(18)4-5-13(12)19/h4-5,7,10,15,21,23H,6,8-9H2,1-3H3,(H,20,24)/t10-,15+/m1/s1.
What are the key properties of (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 359.83 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 163573593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).