N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide

C29H33ClN2O3 — CID 143751329

IUPACN-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide
SMILESCC(C)(CC(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C29H33ClN2O3/c1-28(2)19-32(17-16-23(28)20-10-12-22(30)13-11-20)26(33)18-29(3,4)31-27(34)25-15-14-24(35-25)21-8-6-5-7-9-21/h5-15,23H,16-19H2,1-4H3,(H,31,34)
InChIKeyYNHZBMNVXAKKKI-UHFFFAOYSA-N
MW493.05 g/mol
LogP6.54
Rot. Bonds6

About N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide

N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide (PubChem CID 143751329) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide
PubChem CID143751329
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC NameN-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide
SMILESCC(C)(CC(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C29H33ClN2O3/c1-28(2)19-32(17-16-23(28)20-10-12-22(30)13-11-20)26(33)18-29(3,4)31-27(34)25-15-14-24(35-25)21-8-6-5-7-9-21/h5-15,23H,16-19H2,1-4H3,(H,31,34)
InChIKeyYNHZBMNVXAKKKI-UHFFFAOYSA-N
XLogP6.54
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-hydroxy-3-methylbutanamide
CID 143751322
N-(1-hydroxy-2-methylpropan-2-yl)-5-phenylfuran-2-carboxamide
CID 82121169
1-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 70943368
[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-[2-(methylamino)cyclohexyl]methanone
CID 143751367
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
[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-[(1S,2R)-2-methylcyclopentyl]methanone
CID 143751466
5-(4-chlorophenyl)-N-[2-(dimethylamino)-1-phenylethyl]furan-2-carboxamide
CID 24504342
[(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone
CID 71038122
5-(4-chlorophenyl)-N-[2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
CID 5144971
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide
CID 58457296
(E)-N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-oxo-4-phenylbut-2-enamide
CID 88588545
N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 59444258

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide (CID 143751329) is N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide is CC(C)(CC(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1ccc(-c2ccccc2)o1.
What is the InChIKey of N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide?
The InChIKey is YNHZBMNVXAKKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-28(2)19-32(17-16-23(28)20-10-12-22(30)13-11-20)26(33)18-29(3,4)31-27(34)25-15-14-24(35-25)21-8-6-5-7-9-21/h5-15,23H,16-19H2,1-4H3,(H,31,34).
What are the key properties of N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide?
N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 143751329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).