[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate

C31H30F4N4O4S — CID 44546821

IUPAC[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate
SMILESCCCCCCCCc1ccc(N(C(=O)OCOC(=O)c2cccnc2)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C31H30F4N4O4S/c1-2-3-4-5-6-7-10-21-13-14-24(17-25(21)31(33,34)35)39(29-38-26(27(32)44-29)22-11-8-15-36-18-22)30(41)43-20-42-28(40)23-12-9-16-37-19-23/h8-9,11-19H,2-7,10,20H2,1H3
InChIKeySEACJJJVTKLDCE-UHFFFAOYSA-N
MW630.66 g/mol
LogP8.75
Rot. Bonds13

About [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate

[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate (PubChem CID 44546821) has the molecular formula C31H30F4N4O4S and a molecular weight of 630.66 g/mol. Its IUPAC name is [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate
PubChem CID44546821
Molecular FormulaC31H30F4N4O4S
Molecular Weight630.66 g/mol
Exact Mass630.19
IUPAC Name[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate
SMILESCCCCCCCCc1ccc(N(C(=O)OCOC(=O)c2cccnc2)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C31H30F4N4O4S/c1-2-3-4-5-6-7-10-21-13-14-24(17-25(21)31(33,34)35)39(29-38-26(27(32)44-29)22-11-8-15-36-18-22)30(41)43-20-42-28(40)23-12-9-16-37-19-23/h8-9,11-19H,2-7,10,20H2,1H3
InChIKeySEACJJJVTKLDCE-UHFFFAOYSA-N
XLogP8.75
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 58.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate?
The IUPAC name of [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate (CID 44546821) is [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate.
What is the SMILES notation for [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate?
The canonical SMILES for [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate is CCCCCCCCc1ccc(N(C(=O)OCOC(=O)c2cccnc2)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate?
The InChIKey is SEACJJJVTKLDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O4S/c1-2-3-4-5-6-7-10-21-13-14-24(17-25(21)31(33,34)35)39(29-38-26(27(32)44-29)22-11-8-15-36-18-22)30(41)43-20-42-28(40)23-12-9-16-37-19-23/h8-9,11-19H,2-7,10,20H2,1H3.
What are the key properties of [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate?
[(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate has a molecular weight of 630.66 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamoyl]oxymethyl pyridine-3-carboxylate is sourced from PubChem (CID 44546821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).