3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid

C33H31F4N3O6S — CID 44547138

IUPAC3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid
SMILESCCCCCCCCc1ccc(N(C(=O)OCOC(=O)c2cccc(C(=O)O)c2)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C33H31F4N3O6S/c1-2-3-4-5-6-7-10-21-14-15-25(18-26(21)33(35,36)37)40(31-39-27(28(34)47-31)24-13-9-16-38-19-24)32(44)46-20-45-30(43)23-12-8-11-22(17-23)29(41)42/h8-9,11-19H,2-7,10,20H2,1H3,(H,41,42)
InChIKeyXHOZVLMNFWRMEB-UHFFFAOYSA-N
MW673.69 g/mol
LogP9.05
Rot. Bonds14

About 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid

3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid (PubChem CID 44547138) has the molecular formula C33H31F4N3O6S and a molecular weight of 673.69 g/mol. Its IUPAC name is 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid
PubChem CID44547138
Molecular FormulaC33H31F4N3O6S
Molecular Weight673.69 g/mol
Exact Mass673.19
IUPAC Name3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid
SMILESCCCCCCCCc1ccc(N(C(=O)OCOC(=O)c2cccc(C(=O)O)c2)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C33H31F4N3O6S/c1-2-3-4-5-6-7-10-21-14-15-25(18-26(21)33(35,36)37)40(31-39-27(28(34)47-31)24-13-9-16-38-19-24)32(44)46-20-45-30(43)23-12-8-11-22(17-23)29(41)42/h8-9,11-19H,2-7,10,20H2,1H3,(H,41,42)
InChIKeyXHOZVLMNFWRMEB-UHFFFAOYSA-N
XLogP9.05
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 44546821
(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid
CID 69091296
2-amino-N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-3-methyl-N-[4-octyl-3-(trifluoromethyl)phenyl]butanamide
CID 24896280
(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-octoxy-3-(trifluoromethyl)phenyl]carbamic acid
CID 24896459
N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
CID 58966267
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 123767053
[3-[1,1-bis(methylidene-λ3-iodanyl)ethyl]-N-[5-(methylidene-λ3-iodanyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]-4-octoxyanilino]methyl 2,2-dimethylpropanoate
CID 143537014
2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 24896323
heptyl pyridine-3-carboxylate
CID 531638
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 24896501
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid?
The IUPAC name of 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid (CID 44547138) is 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid is CCCCCCCCc1ccc(N(C(=O)OCOC(=O)c2cccc(C(=O)O)c2)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid?
The InChIKey is XHOZVLMNFWRMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N3O6S/c1-2-3-4-5-6-7-10-21-14-15-25(18-26(21)33(35,36)37)40(31-39-27(28(34)47-31)24-13-9-16-38-19-24)32(44)46-20-45-30(43)23-12-8-11-22(17-23)29(41)42/h8-9,11-19H,2-7,10,20H2,1H3,(H,41,42).
What are the key properties of 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid?
3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid has a molecular weight of 673.69 g/mol, XLogP of 9.05, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethoxycarbonyl]benzoic acid is sourced from PubChem (CID 44547138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).