difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane

C28H31F3N2O3S — CID 142267340

IUPACdifluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane
SMILESCCc1sc(-c2nc(-c3ccc(CNCCCC(=O)O)cc3)co2)cc1-c1ccccc1.CF.FCF
InChIInChI=1S/C26H26N2O3S.CH2F2.CH3F/c1-2-23-21(19-7-4-3-5-8-19)15-24(32-23)26-28-22(17-31-26)20-12-10-18(11-13-20)16-27-14-6-9-25(29)30;2-1-3;1-2/h3-5,7-8,10-13,15,17,27H,2,6,9,14,16H2,1H3,(H,29,30);1H2;1H3
InChIKeyXFOYBGHPZSZJCQ-UHFFFAOYSA-N
MW532.63 g/mol
LogP7.72
Rot. Bonds10

About difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane

difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane (PubChem CID 142267340) has the molecular formula C28H31F3N2O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane.

Molecular Properties

Compound Namedifluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane
PubChem CID142267340
Molecular FormulaC28H31F3N2O3S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC Namedifluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane
SMILESCCc1sc(-c2nc(-c3ccc(CNCCCC(=O)O)cc3)co2)cc1-c1ccccc1.CF.FCF
InChIInChI=1S/C26H26N2O3S.CH2F2.CH3F/c1-2-23-21(19-7-4-3-5-8-19)15-24(32-23)26-28-22(17-31-26)20-12-10-18(11-13-20)16-27-14-6-9-25(29)30;2-1-3;1-2/h3-5,7-8,10-13,15,17,27H,2,6,9,14,16H2,1H3,(H,29,30);1H2;1H3
InChIKeyXFOYBGHPZSZJCQ-UHFFFAOYSA-N
XLogP7.72
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Phenylpropanoic acid derivative, 17a
CID 44246273
N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-3-thiophen-2-ylpropanamide
CID 10310068
[2-Amino-2-(hydroxymethyl)-4-[4-(2-thiophen-2-yl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
CID 118716150
4-[(4-Methylphenyl)methyl]-2-(thiophen-3-yl)-1,3-oxazole
CID 6539916
N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-thiophen-2-ylacetamide
CID 44415640
N-[[4-[4-(4-methylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-thiophen-2-ylacetamide
CID 44415818
N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 10310283
2-[[2-(4-ethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 171344507
N-[[2-(1-benzothiophen-2-yl)-1,3-oxazol-4-yl]methyl]heptan-2-amine
CID 46220400
N-{4-[4-(4-Methylphenyl)-1,3-oxazol-2-YL]phenyl}thiophene-2-carboxamide
CID 46392768
1,1-diphenyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
CID 18775660
N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 25503001

Frequently Asked Questions

What is the IUPAC name of difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane?
The IUPAC name of difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane (CID 142267340) is difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane.
What is the SMILES notation for difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane?
The canonical SMILES for difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane is CCc1sc(-c2nc(-c3ccc(CNCCCC(=O)O)cc3)co2)cc1-c1ccccc1.CF.FCF.
What is the InChIKey of difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane?
The InChIKey is XFOYBGHPZSZJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S.CH2F2.CH3F/c1-2-23-21(19-7-4-3-5-8-19)15-24(32-23)26-28-22(17-31-26)20-12-10-18(11-13-20)16-27-14-6-9-25(29)30;2-1-3;1-2/h3-5,7-8,10-13,15,17,27H,2,6,9,14,16H2,1H3,(H,29,30);1H2;1H3.
What are the key properties of difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane?
difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane has a molecular weight of 532.63 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;4-[[4-[2-(5-ethyl-4-phenylthiophen-2-yl)-1,3-oxazol-4-yl]phenyl]methylamino]butanoic acid;fluoromethane is sourced from PubChem (CID 142267340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).