3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide

C23H17F4N3O2S — CID 162597547

IUPAC3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC1C=CC(C(=O)Nc2nc(-c3ccccn3)c(C(F)(F)F)s2)=CC1Oc1ccc(F)cc1
InChIInChI=1S/C23H17F4N3O2S/c1-13-5-6-14(12-18(13)32-16-9-7-15(24)8-10-16)21(31)30-22-29-19(17-4-2-3-11-28-17)20(33-22)23(25,26)27/h2-13,18H,1H3,(H,29,30,31)
InChIKeyJHRLVRRVOCSRIR-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.88
Rot. Bonds5

About 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide

3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 162597547) has the molecular formula C23H17F4N3O2S and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID162597547
Molecular FormulaC23H17F4N3O2S
Molecular Weight475.47 g/mol
Exact Mass475.10
IUPAC Name3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC1C=CC(C(=O)Nc2nc(-c3ccccn3)c(C(F)(F)F)s2)=CC1Oc1ccc(F)cc1
InChIInChI=1S/C23H17F4N3O2S/c1-13-5-6-14(12-18(13)32-16-9-7-15(24)8-10-16)21(31)30-22-29-19(17-4-2-3-11-28-17)20(33-22)23(25,26)27/h2-13,18H,1H3,(H,29,30,31)
InChIKeyJHRLVRRVOCSRIR-UHFFFAOYSA-N
XLogP5.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 162597547) is 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide is CC1C=CC(C(=O)Nc2nc(-c3ccccn3)c(C(F)(F)F)s2)=CC1Oc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is JHRLVRRVOCSRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O2S/c1-13-5-6-14(12-18(13)32-16-9-7-15(24)8-10-16)21(31)30-22-29-19(17-4-2-3-11-28-17)20(33-22)23(25,26)27/h2-13,18H,1H3,(H,29,30,31).
What are the key properties of 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide?
3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-4-methyl-N-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 162597547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).