N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide

C28H28N4O3 — CID 45220438

IUPACN-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc(-n2cccn2)cc1)N(Cc1cccc(OCC2CCOC2)c1)Cc1ccccn1
InChIInChI=1S/C28H28N4O3/c33-28(24-8-10-26(11-9-24)32-15-4-14-30-32)31(19-25-6-1-2-13-29-25)18-22-5-3-7-27(17-22)35-21-23-12-16-34-20-23/h1-11,13-15,17,23H,12,16,18-21H2
InChIKeyCINCCWBKCAXULG-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.53
Rot. Bonds9

About N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide

N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 45220438) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID45220438
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccc(-n2cccn2)cc1)N(Cc1cccc(OCC2CCOC2)c1)Cc1ccccn1
InChIInChI=1S/C28H28N4O3/c33-28(24-8-10-26(11-9-24)32-15-4-14-30-32)31(19-25-6-1-2-13-29-25)18-22-5-3-7-27(17-22)35-21-23-12-16-34-20-23/h1-11,13-15,17,23H,12,16,18-21H2
InChIKeyCINCCWBKCAXULG-UHFFFAOYSA-N
XLogP4.53
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide (CID 45220438) is N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide is O=C(c1ccc(-n2cccn2)cc1)N(Cc1cccc(OCC2CCOC2)c1)Cc1ccccn1.
What is the InChIKey of N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is CINCCWBKCAXULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-28(24-8-10-26(11-9-24)32-15-4-14-30-32)31(19-25-6-1-2-13-29-25)18-22-5-3-7-27(17-22)35-21-23-12-16-34-20-23/h1-11,13-15,17,23H,12,16,18-21H2.
What are the key properties of N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide?
N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 468.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 45220438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).