N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

C27H35ClN4O2 — CID 26334476

IUPACN-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
SMILESCCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C27H35ClN4O2/c1-5-32-20(3)23(19(2)29-32)18-31-14-12-21(13-15-31)25(17-22-9-6-7-10-24(22)28)30(4)27(33)26-11-8-16-34-26/h6-11,16,21,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyAEVDEMNGPTXRQF-VWLOTQADSA-N
MW483.06 g/mol
LogP5.36
Rot. Bonds8

About N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide (PubChem CID 26334476) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
PubChem CID26334476
Molecular FormulaC27H35ClN4O2
Molecular Weight483.06 g/mol
Exact Mass482.24
IUPAC NameN-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
SMILESCCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C27H35ClN4O2/c1-5-32-20(3)23(19(2)29-32)18-31-14-12-21(13-15-31)25(17-22-9-6-7-10-24(22)28)30(4)27(33)26-11-8-16-34-26/h6-11,16,21,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyAEVDEMNGPTXRQF-VWLOTQADSA-N
XLogP5.36
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(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-[(1R)-2-(2,4-difluorophenyl)-1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42345770
N-(1-benzylpiperidin-4-yl)-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 42696491
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-cyclopropylfuran-2-carboxamide
CID 3256683
N-[1-[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 45198411
N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42436409
N-[(1S)-1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42273995
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163337313

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 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) is N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide is CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1C.
What is the InChIKey of N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
The InChIKey is AEVDEMNGPTXRQF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35ClN4O2/c1-5-32-20(3)23(19(2)29-32)18-31-14-12-21(13-15-31)25(17-22-9-6-7-10-24(22)28)30(4)27(33)26-11-8-16-34-26/h6-11,16,21,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1.
What are the key properties of N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide?
N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 483.06 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2-chlorophenyl)-1-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 26334476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).