4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C28H28F3N5O5 — CID 52936956

IUPAC4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C28H28F3N5O5/c29-28(30,31)23-22(34-25(41-23)17-4-2-1-3-5-17)24(37)33-20-10-11-21(32-16-20)35-12-14-36(15-13-35)26(38)18-6-8-19(9-7-18)27(39)40/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,33,37)(H,39,40)
InChIKeyUPUXTDJKRZOOBC-UHFFFAOYSA-N
MW571.56 g/mol
LogP4.55
Rot. Bonds6

About 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 52936956) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID52936956
Molecular FormulaC28H28F3N5O5
Molecular Weight571.56 g/mol
Exact Mass571.20
IUPAC Name4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C28H28F3N5O5/c29-28(30,31)23-22(34-25(41-23)17-4-2-1-3-5-17)24(37)33-20-10-11-21(32-16-20)35-12-14-36(15-13-35)26(38)18-6-8-19(9-7-18)27(39)40/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,33,37)(H,39,40)
InChIKeyUPUXTDJKRZOOBC-UHFFFAOYSA-N
XLogP4.55
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Dgat1-IN-3
CID 16757107
2-phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 44528432
4-[5-(2-Cyclohexylamino-pyridin-4-yl)-4-(4-fluoro-phenyl)-oxazol-2-yl]-piperidin-4-ol
CID 44346053
4-{4-(4-Fluoro-phenyl)-5-[2-((S)-1-phenyl-ethylamino)-pyridin-4-yl]-oxazol-2-yl}-1-methyl-piperidin-4-ol
CID 9804858
(E)-7-{4-[4-(3-Morpholin-4-yl-propylcarbamoyl)-oxazol-2-yl]-phenyl}-7-pyridin-3-yl-hept-6-enoic acid
CID 10649580
2-(4-fluorophenyl)-4-propyl-N-[(2R)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16069007
N-(6-((2-Methoxyethyl)(methyl)amino)pyridin-3-yl)-2-phenyl-4-(trifluoromethyl)oxazole-5-carboxamide
CID 16112851
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid (6-morpholin-4-yl-pyridin-3-yl)-amide
CID 16757011
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid (2-morpholin-4-yl-pyrimidin-5-yl)-amide
CID 16757014
5-Phenyl-2-trifluoromethyl-furan-3-carboxylic acid (6-morpholin-4-yl-pyridin-3-yl)-amide
CID 16757105
5-Chloro-2-phenyl-oxazole-4-carboxylic acid (6-morpholin-4-yl-pyridin-3-yl)-amide
CID 16757106
2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Acid{2-[(2-Methoxyethyl)methylamino]pyrimidin-5-yl}amide
CID 16757108

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 52936956) is 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(N2CCN(C(=O)C3CCC(C(=O)O)CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is UPUXTDJKRZOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5/c29-28(30,31)23-22(34-25(41-23)17-4-2-1-3-5-17)24(37)33-20-10-11-21(32-16-20)35-12-14-36(15-13-35)26(38)18-6-8-19(9-7-18)27(39)40/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,33,37)(H,39,40).
What are the key properties of 4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 571.56 g/mol, XLogP of 4.55, 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]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 52936956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).