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

C27H22F3N5O3 — CID 46196328

IUPACN-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)C(=O)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H22F3N5O3/c28-27(29,30)24-23(38-26(33-24)19-9-5-2-6-10-19)25(37)32-20-11-12-21(31-15-20)34-13-14-35(22(36)17-34)16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,32,37)
InChIKeyPIEUKINRGIRHCV-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.86
Rot. Bonds6

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

N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46196328) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46196328
Molecular FormulaC27H22F3N5O3
Molecular Weight521.50 g/mol
Exact Mass521.17
IUPAC NameN-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)C(=O)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H22F3N5O3/c28-27(29,30)24-23(38-26(33-24)19-9-5-2-6-10-19)25(37)32-20-11-12-21(31-15-20)34-13-14-35(22(36)17-34)16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,32,37)
InChIKeyPIEUKINRGIRHCV-UHFFFAOYSA-N
XLogP4.86
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46196328) is N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)C(=O)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is PIEUKINRGIRHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c28-27(29,30)24-23(38-26(33-24)19-9-5-2-6-10-19)25(37)32-20-11-12-21(31-15-20)34-13-14-35(22(36)17-34)16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,32,37).
What are the key properties of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46196328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).