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

C24H25F4N3O2S — CID 69091296

IUPAC(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid
SMILESCCCCCCCCc1ccc(N(C(=O)O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C24H25F4N3O2S/c1-2-3-4-5-6-7-9-16-11-12-18(14-19(16)24(26,27)28)31(23(32)33)22-30-20(21(25)34-22)17-10-8-13-29-15-17/h8,10-15H,2-7,9H2,1H3,(H,32,33)
InChIKeyNDCLFBFYWCHFSM-UHFFFAOYSA-N
MW495.54 g/mol
LogP8.08
Rot. Bonds10

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

(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 69091296) has the molecular formula C24H25F4N3O2S and a molecular weight of 495.54 g/mol. Its IUPAC name is (5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid
PubChem CID69091296
Molecular FormulaC24H25F4N3O2S
Molecular Weight495.54 g/mol
Exact Mass495.16
IUPAC Name(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid
SMILESCCCCCCCCc1ccc(N(C(=O)O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C24H25F4N3O2S/c1-2-3-4-5-6-7-9-16-11-12-18(14-19(16)24(26,27)28)31(23(32)33)22-30-20(21(25)34-22)17-10-8-13-29-15-17/h8,10-15H,2-7,9H2,1H3,(H,32,33)
InChIKeyNDCLFBFYWCHFSM-UHFFFAOYSA-N
XLogP8.08
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]carbamic acid?
The IUPAC name of (5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid (CID 69091296) is (5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for (5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for (5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid is CCCCCCCCc1ccc(N(C(=O)O)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]carbamic acid?
The InChIKey is NDCLFBFYWCHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2S/c1-2-3-4-5-6-7-9-16-11-12-18(14-19(16)24(26,27)28)31(23(32)33)22-30-20(21(25)34-22)17-10-8-13-29-15-17/h8,10-15H,2-7,9H2,1H3,(H,32,33).
What are the key properties of (5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid?
(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-[4-octyl-3-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 495.54 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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]carbamic acid is sourced from PubChem (CID 69091296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).