N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide

C28H32ClN3O3 — CID 42499650

IUPACN-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C28H32ClN3O3/c1-20(33)30-24-11-9-21(10-12-24)19-32-15-13-22(14-16-32)26(18-23-6-3-4-7-25(23)29)31(2)28(34)27-8-5-17-35-27/h3-12,17,22,26H,13-16,18-19H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyXLBTZVOIZDDHPV-AREMUKBSSA-N
MW494.04 g/mol
LogP5.49
Rot. Bonds8

About N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide

N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide (PubChem CID 42499650) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
PubChem CID42499650
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC NameN-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C28H32ClN3O3/c1-20(33)30-24-11-9-21(10-12-24)19-32-15-13-22(14-16-32)26(18-23-6-3-4-7-25(23)29)31(2)28(34)27-8-5-17-35-27/h3-12,17,22,26H,13-16,18-19H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyXLBTZVOIZDDHPV-AREMUKBSSA-N
XLogP5.49
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42541793
N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
CID 42423387
N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 26334476
N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42436409
N-(1-benzylpiperidin-4-yl)-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 42696491
N-[(1R)-2-(2,4-difluorophenyl)-1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42345770
N-[4-[(4-benzhydrylpiperidin-1-yl)methyl]phenyl]acetamide
CID 21424837
N-[(1R)-2-(2,4-difluorophenyl)-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42462495
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
CID 42702435
N-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 63596528
N-(1-benzylpiperidin-4-yl)-N-cyclopropylfuran-2-carboxamide
CID 3256683
N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42273995

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide (CID 42499650) is N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide is CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
The InChIKey is XLBTZVOIZDDHPV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-20(33)30-24-11-9-21(10-12-24)19-32-15-13-22(14-16-32)26(18-23-6-3-4-7-25(23)29)31(2)28(34)27-8-5-17-35-27/h3-12,17,22,26H,13-16,18-19H2,1-2H3,(H,30,33)/t26-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 42499650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).