N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C34H28F3N5O3 — CID 67409690

IUPACN-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)C(=O)C2Cc2ccccc2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C34H28F3N5O3/c35-34(36,37)30-29(45-32(40-30)25-14-8-3-9-15-25)31(43)39-26-16-17-28(38-21-26)42-19-18-41(22-24-12-6-2-7-13-24)33(44)27(42)20-23-10-4-1-5-11-23/h1-17,21,27H,18-20,22H2,(H,39,43)
InChIKeyAXECVHNYTBVQSO-UHFFFAOYSA-N
MW611.62 g/mol
LogP6.47
Rot. Bonds8

About N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 67409690) has the molecular formula C34H28F3N5O3 and a molecular weight of 611.62 g/mol. Its IUPAC name is N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID67409690
Molecular FormulaC34H28F3N5O3
Molecular Weight611.62 g/mol
Exact Mass611.21
IUPAC NameN-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)C(=O)C2Cc2ccccc2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C34H28F3N5O3/c35-34(36,37)30-29(45-32(40-30)25-14-8-3-9-15-25)31(43)39-26-16-17-28(38-21-26)42-19-18-41(22-24-12-6-2-7-13-24)33(44)27(42)20-23-10-4-1-5-11-23/h1-17,21,27H,18-20,22H2,(H,39,43)
InChIKeyAXECVHNYTBVQSO-UHFFFAOYSA-N
XLogP6.47
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 67409690) is N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)C(=O)C2Cc2ccccc2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is AXECVHNYTBVQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O3/c35-34(36,37)30-29(45-32(40-30)25-14-8-3-9-15-25)31(43)39-26-16-17-28(38-21-26)42-19-18-41(22-24-12-6-2-7-13-24)33(44)27(42)20-23-10-4-1-5-11-23/h1-17,21,27H,18-20,22H2,(H,39,43).
What are the key properties of N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 611.62 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-dibenzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 67409690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).