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

C28H31N5O2 — CID 3235932

IUPACN-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIInChI=1S/C28H31N5O2/c1-35-26-11-7-8-22(18-26)19-29-27(34)23-12-16-31(17-13-23)21-24-20-30-33(25-9-3-2-4-10-25)28(24)32-14-5-6-15-32/h2-11,14-15,18,20,23H,12-13,16-17,19,21H2,1H3,(H,29,34)
InChIKeyIZQXXQUGYOHPJN-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.20
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 3235932) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID3235932
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIInChI=1S/C28H31N5O2/c1-35-26-11-7-8-22(18-26)19-29-27(34)23-12-16-31(17-13-23)21-24-20-30-33(25-9-3-2-4-10-25)28(24)32-14-5-6-15-32/h2-11,14-15,18,20,23H,12-13,16-17,19,21H2,1H3,(H,29,34)
InChIKeyIZQXXQUGYOHPJN-UHFFFAOYSA-N
XLogP4.20
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 3235932) is N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is IZQXXQUGYOHPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-35-26-11-7-8-22(18-26)19-29-27(34)23-12-16-31(17-13-23)21-24-20-30-33(25-9-3-2-4-10-25)28(24)32-14-5-6-15-32/h2-11,14-15,18,20,23H,12-13,16-17,19,21H2,1H3,(H,29,34).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3235932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).