N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide

C29H34FN3O3 — CID 42436409

IUPACN-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1
InChIInChI=1S/C29H34FN3O3/c1-20-26(14-17-36-20)29(35)32(3)28(18-24-6-4-5-7-27(24)30)23-12-15-33(16-13-23)19-22-8-10-25(11-9-22)31-21(2)34/h4-11,14,17,23,28H,12-13,15-16,18-19H2,1-3H3,(H,31,34)/t28-/m1/s1
InChIKeyQESWJDRQPUFJMW-MUUNZHRXSA-N
MW491.61 g/mol
LogP5.28
Rot. Bonds8

About N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide

N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide (PubChem CID 42436409) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
PubChem CID42436409
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC NameN-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1
InChIInChI=1S/C29H34FN3O3/c1-20-26(14-17-36-20)29(35)32(3)28(18-24-6-4-5-7-27(24)30)23-12-15-33(16-13-23)19-22-8-10-25(11-9-22)31-21(2)34/h4-11,14,17,23,28H,12-13,15-16,18-19H2,1-3H3,(H,31,34)/t28-/m1/s1
InChIKeyQESWJDRQPUFJMW-MUUNZHRXSA-N
XLogP5.28
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42422450
N-[2-(2-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45249461
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908
N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 118754266
N-[2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45192419
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 26278075
N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
CID 42499650
N-[(1R)-1-[1-[(4S)-2,2-dimethyloxane-4-carbonyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 26280456
N-[(1S)-2-(2-fluorophenyl)-1-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42380705
N-[(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 42544541
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,2-dimethylfuran-3-carboxamide
CID 45238794

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide (CID 42436409) is N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide is CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1.
What is the InChIKey of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
The InChIKey is QESWJDRQPUFJMW-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-20-26(14-17-36-20)29(35)32(3)28(18-24-6-4-5-7-27(24)30)23-12-15-33(16-13-23)19-22-8-10-25(11-9-22)31-21(2)34/h4-11,14,17,23,28H,12-13,15-16,18-19H2,1-3H3,(H,31,34)/t28-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide?
N-[(1R)-1-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 5.28, 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-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide is sourced from PubChem (CID 42436409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).