N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide

C27H29ClN2O4 — CID 42423387

IUPACN-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3c2OCO3)CC1
InChIInChI=1S/C27H29ClN2O4/c1-29(27(31)25-10-5-15-32-25)23(16-20-6-2-3-8-22(20)28)19-11-13-30(14-12-19)17-21-7-4-9-24-26(21)34-18-33-24/h2-10,15,19,23H,11-14,16-18H2,1H3/t23-/m1/s1
InChIKeyDYHNGDDSLZVZMF-HSZRJFAPSA-N
MW480.99 g/mol
LogP5.26
Rot. Bonds7

About N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide

N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide (PubChem CID 42423387) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
PubChem CID42423387
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC NameN-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide
SMILESCN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3c2OCO3)CC1
InChIInChI=1S/C27H29ClN2O4/c1-29(27(31)25-10-5-15-32-25)23(16-20-6-2-3-8-22(20)28)19-11-13-30(14-12-19)17-21-7-4-9-24-26(21)34-18-33-24/h2-10,15,19,23H,11-14,16-18H2,1H3/t23-/m1/s1
InChIKeyDYHNGDDSLZVZMF-HSZRJFAPSA-N
XLogP5.26
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.26
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-[(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-(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-(1,3-benzodioxol-4-ylmethyl)-N-(2-methylpropyl)furan-2-carboxamide
CID 24715098
N-(1-benzylpiperidin-4-yl)-N-cyclopropylfuran-2-carboxamide
CID 3256683
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42213471
N-[2-(2-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45249461

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide (CID 42423387) is N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide is CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3c2OCO3)CC1.
What is the InChIKey of N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
The InChIKey is DYHNGDDSLZVZMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-29(27(31)25-10-5-15-32-25)23(16-20-6-2-3-8-22(20)28)19-11-13-30(14-12-19)17-21-7-4-9-24-26(21)34-18-33-24/h2-10,15,19,23H,11-14,16-18H2,1H3/t23-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide?
N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide has a molecular weight of 480.99 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 42423387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).