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

C27H24F3N5O3 — CID 46832613

IUPACN-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C27H24F3N5O3/c1-37-21-10-8-20(9-11-21)34-13-15-35(16-14-34)22-12-7-19(17-31-22)32-25(36)23-24(27(28,29)30)38-26(33-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,32,36)
InChIKeyVJVRORHYESEGSV-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.34
Rot. Bonds6

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

N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46832613) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID46832613
Molecular FormulaC27H24F3N5O3
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC NameN-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C27H24F3N5O3/c1-37-21-10-8-20(9-11-21)34-13-15-35(16-14-34)22-12-7-19(17-31-22)32-25(36)23-24(27(28,29)30)38-26(33-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,32,36)
InChIKeyVJVRORHYESEGSV-UHFFFAOYSA-N
XLogP5.34
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 46832613) is N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is COc1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VJVRORHYESEGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-37-21-10-8-20(9-11-21)34-13-15-35(16-14-34)22-12-7-19(17-31-22)32-25(36)23-24(27(28,29)30)38-26(33-23)18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3,(H,32,36).
What are the key properties of N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 523.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46832613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).