1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea

C25H21F4N5O3S — CID 86636820

IUPAC1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea
SMILESCOc1ccc(Nc2nc(NC(=O)Nc3ccc(F)cc3)c(-c3cc(C)c(OCC(F)(F)F)cn3)s2)cc1
InChIInChI=1S/C25H21F4N5O3S/c1-14-11-19(30-12-20(14)37-13-25(27,28)29)21-22(33-23(35)31-16-5-3-15(26)4-6-16)34-24(38-21)32-17-7-9-18(36-2)10-8-17/h3-12H,13H2,1-2H3,(H,32,34)(H2,31,33,35)
InChIKeyIDKDAIPXHLSPEE-UHFFFAOYSA-N
MW547.53 g/mol
LogP6.99
Rot. Bonds8

About 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea

1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea (PubChem CID 86636820) has the molecular formula C25H21F4N5O3S and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea
PubChem CID86636820
Molecular FormulaC25H21F4N5O3S
Molecular Weight547.53 g/mol
Exact Mass547.13
IUPAC Name1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea
SMILESCOc1ccc(Nc2nc(NC(=O)Nc3ccc(F)cc3)c(-c3cc(C)c(OCC(F)(F)F)cn3)s2)cc1
InChIInChI=1S/C25H21F4N5O3S/c1-14-11-19(30-12-20(14)37-13-25(27,28)29)21-22(33-23(35)31-16-5-3-15(26)4-6-16)34-24(38-21)32-17-7-9-18(36-2)10-8-17/h3-12H,13H2,1-2H3,(H,32,34)(H2,31,33,35)
InChIKeyIDKDAIPXHLSPEE-UHFFFAOYSA-N
XLogP6.99
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea (CID 86636820) is 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea is COc1ccc(Nc2nc(NC(=O)Nc3ccc(F)cc3)c(-c3cc(C)c(OCC(F)(F)F)cn3)s2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea?
The InChIKey is IDKDAIPXHLSPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O3S/c1-14-11-19(30-12-20(14)37-13-25(27,28)29)21-22(33-23(35)31-16-5-3-15(26)4-6-16)34-24(38-21)32-17-7-9-18(36-2)10-8-17/h3-12H,13H2,1-2H3,(H,32,34)(H2,31,33,35).
What are the key properties of 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea?
1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea has a molecular weight of 547.53 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-(4-methoxyanilino)-5-[4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 86636820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).