4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid

C27H22F3N5O4 — CID 46833516

IUPAC4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C27H22F3N5O4/c28-27(29,30)23-22(33-25(39-23)17-4-2-1-3-5-17)24(36)32-19-8-11-21(31-16-19)35-14-12-34(13-15-35)20-9-6-18(7-10-20)26(37)38/h1-11,16H,12-15H2,(H,32,36)(H,37,38)
InChIKeyBNJMIAOVJXCRCF-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.03
Rot. Bonds6

About 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid

4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid (PubChem CID 46833516) has the molecular formula C27H22F3N5O4 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid
PubChem CID46833516
Molecular FormulaC27H22F3N5O4
Molecular Weight537.50 g/mol
Exact Mass537.16
IUPAC Name4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C27H22F3N5O4/c28-27(29,30)23-22(33-25(39-23)17-4-2-1-3-5-17)24(36)32-19-8-11-21(31-16-19)35-14-12-34(13-15-35)20-9-6-18(7-10-20)26(37)38/h1-11,16H,12-15H2,(H,32,36)(H,37,38)
InChIKeyBNJMIAOVJXCRCF-UHFFFAOYSA-N
XLogP5.03
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid (CID 46833516) is 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The InChIKey is BNJMIAOVJXCRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O4/c28-27(29,30)23-22(33-25(39-23)17-4-2-1-3-5-17)24(36)32-19-8-11-21(31-16-19)35-14-12-34(13-15-35)20-9-6-18(7-10-20)26(37)38/h1-11,16H,12-15H2,(H,32,36)(H,37,38).
What are the key properties of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid has a molecular weight of 537.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46833516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).