N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide

C26H33FN2O4 — CID 25207423

IUPACN-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide
SMILESCOc1cc([C@@]2(O)CCN(C(=O)CC(C)(C)NC(=O)c3ccccc3)CC2(C)C)ccc1F
InChIInChI=1S/C26H33FN2O4/c1-24(2)17-29(14-13-26(24,32)19-11-12-20(27)21(15-19)33-5)22(30)16-25(3,4)28-23(31)18-9-7-6-8-10-18/h6-12,15,32H,13-14,16-17H2,1-5H3,(H,28,31)/t26-/m0/s1
InChIKeyVKLCNBCOUIXFJN-SANMLTNESA-N
MW456.56 g/mol
LogP3.88
Rot. Bonds6

About N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide

N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide (PubChem CID 25207423) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide
PubChem CID25207423
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC NameN-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide
SMILESCOc1cc([C@@]2(O)CCN(C(=O)CC(C)(C)NC(=O)c3ccccc3)CC2(C)C)ccc1F
InChIInChI=1S/C26H33FN2O4/c1-24(2)17-29(14-13-26(24,32)19-11-12-20(27)21(15-19)33-5)22(30)16-25(3,4)28-23(31)18-9-7-6-8-10-18/h6-12,15,32H,13-14,16-17H2,1-5H3,(H,28,31)/t26-/m0/s1
InChIKeyVKLCNBCOUIXFJN-SANMLTNESA-N
XLogP3.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59444188
1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
CID 59444225
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate
CID 59444248
N-[4-[4-(5-fluoro-2-pyridinyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 143751328
N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 59444258
4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
CID 67299829
3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 59444222
2-cyclopropyl-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283788
3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173117293
N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide
CID 143751329
dibenzyl [1-[[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]-2,3-dimethylcyclopropyl]carbamoylamino]-2-methylpropan-2-yl] phosphate
CID 163599825

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide (CID 25207423) is N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide is COc1cc([C@@]2(O)CCN(C(=O)CC(C)(C)NC(=O)c3ccccc3)CC2(C)C)ccc1F.
What is the InChIKey of N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide?
The InChIKey is VKLCNBCOUIXFJN-SANMLTNESA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-24(2)17-29(14-13-26(24,32)19-11-12-20(27)21(15-19)33-5)22(30)16-25(3,4)28-23(31)18-9-7-6-8-10-18/h6-12,15,32H,13-14,16-17H2,1-5H3,(H,28,31)/t26-/m0/s1.
What are the key properties of N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide?
N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide has a molecular weight of 456.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25207423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).