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

C29H26F3N5O4 — CID 174652277

IUPAC4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C29H26F3N5O4/c30-29(31,32)25-24(35-27(41-25)20-4-2-1-3-5-20)26(38)34-22-10-11-23(33-18-22)37-16-14-36(15-17-37)13-12-19-6-8-21(9-7-19)28(39)40/h1-11,18H,12-17H2,(H,34,38)(H,39,40)
InChIKeyBDKGNFSPKZFOAS-UHFFFAOYSA-N
MW565.55 g/mol
LogP5.07
Rot. Bonds8

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

4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid (PubChem CID 174652277) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid
PubChem CID174652277
Molecular FormulaC29H26F3N5O4
Molecular Weight565.55 g/mol
Exact Mass565.19
IUPAC Name4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C29H26F3N5O4/c30-29(31,32)25-24(35-27(41-25)20-4-2-1-3-5-20)26(38)34-22-10-11-23(33-18-22)37-16-14-36(15-17-37)13-12-19-6-8-21(9-7-19)28(39)40/h1-11,18H,12-17H2,(H,34,38)(H,39,40)
InChIKeyBDKGNFSPKZFOAS-UHFFFAOYSA-N
XLogP5.07
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-(6-morpholin-4-yl-3-pyridinyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 16757011
prop-2-enyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 58431663
N-[6-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 86632274
2,2-dimethyl-3-[1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 25118299
ethyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 59185671
1-[2-oxo-2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]cyclohexane-1-carboxylic acid
CID 59185679
N-[6-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301432
4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 68722290
2-phenyl-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212334
N-[6-(2-hydroxyethylamino)-3-pyridinyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59301302
4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 52937057
2-phenyl-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212338

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid (CID 174652277) is 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2CCN(c3ccc(NC(=O)c4nc(-c5ccccc5)oc4C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid?
The InChIKey is BDKGNFSPKZFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c30-29(31,32)25-24(35-27(41-25)20-4-2-1-3-5-20)26(38)34-22-10-11-23(33-18-22)37-16-14-36(15-17-37)13-12-19-6-8-21(9-7-19)28(39)40/h1-11,18H,12-17H2,(H,34,38)(H,39,40).
What are the key properties of 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid?
4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid has a molecular weight of 565.55 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 174652277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).