4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

C30H33F3N4O5 — CID 58428918

IUPAC4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(OCc5ccc(C(=O)O)cc5)CC4)nc3)o2)C1
InChIInChI=1S/C30H33F3N4O5/c1-19-3-2-12-37(17-19)29-35-27(30(31,32)33)26(42-29)24(38)15-21-6-9-25(34-16-21)36-13-10-23(11-14-36)41-18-20-4-7-22(8-5-20)28(39)40/h4-9,16,19,23H,2-3,10-15,17-18H2,1H3,(H,39,40)
InChIKeyZGVHVTSRGNQHQW-UHFFFAOYSA-N
MW586.61 g/mol
LogP5.63
Rot. Bonds9

About 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (PubChem CID 58428918) has the molecular formula C30H33F3N4O5 and a molecular weight of 586.61 g/mol. Its IUPAC name is 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
PubChem CID58428918
Molecular FormulaC30H33F3N4O5
Molecular Weight586.61 g/mol
Exact Mass586.24
IUPAC Name4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(OCc5ccc(C(=O)O)cc5)CC4)nc3)o2)C1
InChIInChI=1S/C30H33F3N4O5/c1-19-3-2-12-37(17-19)29-35-27(30(31,32)33)26(42-29)24(38)15-21-6-9-25(34-16-21)36-13-10-23(11-14-36)41-18-20-4-7-22(8-5-20)28(39)40/h4-9,16,19,23H,2-3,10-15,17-18H2,1H3,(H,39,40)
InChIKeyZGVHVTSRGNQHQW-UHFFFAOYSA-N
XLogP5.63
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

3-[[1-[5-[[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperidin-4-yl]methoxy]benzoic acid
CID 46208314
4-(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbonyl)-amino]pyridin-2-yl}piperazine-1-carbonyl)-trans-cyclohexanecarboxylic Acid
CID 52936956
1-[(1-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)carbonyl]-4-pyridin-2-ylpiperazine
CID 3239292
[1-[[5-Methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 5309518
Ethyl 1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
CID 72545307
Ethyl 2-[1-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
CID 72545308
Ethyl 4-[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 72545309
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-morpholin-4-ylpyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 72190614
Tert-butyl 4-(5-(4-carbamoyl-2-(2,6-difluorophenyl)oxazol-5-yl)pyridin-2-yl)piperazine-1-carboxylate
CID 46206217
N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207542
N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207784
2-[[1-[5-[[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperidin-4-yl]oxymethyl]benzoic acid
CID 46208040

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (CID 58428918) is 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(OCc5ccc(C(=O)O)cc5)CC4)nc3)o2)C1.
What is the InChIKey of 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
The InChIKey is ZGVHVTSRGNQHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O5/c1-19-3-2-12-37(17-19)29-35-27(30(31,32)33)26(42-29)24(38)15-21-6-9-25(34-16-21)36-13-10-23(11-14-36)41-18-20-4-7-22(8-5-20)28(39)40/h4-9,16,19,23H,2-3,10-15,17-18H2,1H3,(H,39,40).
What are the key properties of 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?
4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid has a molecular weight of 586.61 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 58428918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).