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

C26H28ClFN2O2 — CID 42541793

IUPACN-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28ClFN2O2/c1-29(26(31)25-7-4-16-32-25)24(17-21-5-2-3-6-23(21)27)20-12-14-30(15-13-20)18-19-8-10-22(28)11-9-19/h2-11,16,20,24H,12-15,17-18H2,1H3/t24-/m0/s1
InChIKeySHRNKNKEGGXVIV-DEOSSOPVSA-N
MW454.97 g/mol
LogP5.67
Rot. Bonds7

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

N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide (PubChem CID 42541793) has the molecular formula C26H28ClFN2O2 and a molecular weight of 454.97 g/mol. Its IUPAC name is N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
PubChem CID42541793
Molecular FormulaC26H28ClFN2O2
Molecular Weight454.97 g/mol
Exact Mass454.18
IUPAC NameN-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28ClFN2O2/c1-29(26(31)25-7-4-16-32-25)24(17-21-5-2-3-6-23(21)27)20-12-14-30(15-13-20)18-19-8-10-22(28)11-9-19/h2-11,16,20,24H,12-15,17-18H2,1H3/t24-/m0/s1
InChIKeySHRNKNKEGGXVIV-DEOSSOPVSA-N
XLogP5.67
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.97
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
CID 42499650
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)-2-(2,4-difluorophenyl)-1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42345770
N-[(1R)-2-(2,4-difluorophenyl)-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42462495
N-(1-benzylpiperidin-4-yl)-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 42696491
N-[(1R)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 26274500
N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42273995
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-(4-fluorophenyl)furan-2-carboxamide
CID 42853216
N-[(1R)-2-(2,4-difluorophenyl)-1-[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42346920
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42422450

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide (CID 42541793) is N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide is CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The InChIKey is SHRNKNKEGGXVIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClFN2O2/c1-29(26(31)25-7-4-16-32-25)24(17-21-5-2-3-6-23(21)27)20-12-14-30(15-13-20)18-19-8-10-22(28)11-9-19/h2-11,16,20,24H,12-15,17-18H2,1H3/t24-/m0/s1.
What are the key properties of N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 454.97 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 42541793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).