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

C27H21F6N5O2 — CID 46833207

IUPAC2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C27H21F6N5O2/c28-26(29,30)18-6-9-20(10-7-18)37-12-14-38(15-13-37)21-11-8-19(16-34-21)35-24(39)22-23(27(31,32)33)40-25(36-22)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H,35,39)
InChIKeyKPUNYFDILYXQRE-UHFFFAOYSA-N
MW561.49 g/mol
LogP6.35
Rot. Bonds5

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

2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 46833207) has the molecular formula C27H21F6N5O2 and a molecular weight of 561.49 g/mol. Its IUPAC name is 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID46833207
Molecular FormulaC27H21F6N5O2
Molecular Weight561.49 g/mol
Exact Mass561.16
IUPAC Name2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C27H21F6N5O2/c28-26(29,30)18-6-9-20(10-7-18)37-12-14-38(15-13-37)21-11-8-19(16-34-21)35-24(39)22-23(27(31,32)33)40-25(36-22)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H,35,39)
InChIKeyKPUNYFDILYXQRE-UHFFFAOYSA-N
XLogP6.35
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide (CID 46833207) is 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KPUNYFDILYXQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N5O2/c28-26(29,30)18-6-9-20(10-7-18)37-12-14-38(15-13-37)21-11-8-19(16-34-21)35-24(39)22-23(27(31,32)33)40-25(36-22)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H,35,39).
What are the key properties of 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide?
2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 561.49 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trifluoromethyl)-N-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46833207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).