N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

C27H27N5O3 — CID 3244536

IUPACN-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C27H27N5O3/c33-26(29-22-8-9-24-25(16-22)35-19-34-24)20-10-14-30(15-11-20)18-21-17-28-32(23-6-2-1-3-7-23)27(21)31-12-4-5-13-31/h1-9,12-13,16-17,20H,10-11,14-15,18-19H2,(H,29,33)
InChIKeyZNIDJPSPDLZPEU-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.24
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 3244536) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID3244536
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C27H27N5O3/c33-26(29-22-8-9-24-25(16-22)35-19-34-24)20-10-14-30(15-11-20)18-21-17-28-32(23-6-2-1-3-7-23)27(21)31-12-4-5-13-31/h1-9,12-13,16-17,20H,10-11,14-15,18-19H2,(H,29,33)
InChIKeyZNIDJPSPDLZPEU-UHFFFAOYSA-N
XLogP4.24
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[(1-benzylpyrrol-3-yl)methyl]piperidine-4-carboxamide
CID 167806403
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide
CID 4607112
N-(1,3-benzodioxol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43921459
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N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
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CID 55788858
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N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]piperidine-4-carboxamide
CID 40927516
N-(1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetyl]piperidine-4-carboxamide
CID 17490066
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 3244536) is N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is ZNIDJPSPDLZPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-26(29-22-8-9-24-25(16-22)35-19-34-24)20-10-14-30(15-11-20)18-21-17-28-32(23-6-2-1-3-7-23)27(21)31-12-4-5-13-31/h1-9,12-13,16-17,20H,10-11,14-15,18-19H2,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3244536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).