1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

C17H10F6N4OS — CID 122690920

IUPAC1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc(-c2ccccn2)c(C(F)(F)F)s1
InChIInChI=1S/C17H10F6N4OS/c18-16(19,20)9-4-6-10(7-5-9)25-14(28)27-15-26-12(11-3-1-2-8-24-11)13(29-15)17(21,22)23/h1-8H,(H2,25,26,27,28)
InChIKeyDQTLQDMNBKICNK-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.89
Rot. Bonds3

About 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 122690920) has the molecular formula C17H10F6N4OS and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID122690920
Molecular FormulaC17H10F6N4OS
Molecular Weight432.35 g/mol
Exact Mass432.05
IUPAC Name1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc(-c2ccccn2)c(C(F)(F)F)s1
InChIInChI=1S/C17H10F6N4OS/c18-16(19,20)9-4-6-10(7-5-9)25-14(28)27-15-26-12(11-3-1-2-8-24-11)13(29-15)17(21,22)23/h1-8H,(H2,25,26,27,28)
InChIKeyDQTLQDMNBKICNK-UHFFFAOYSA-N
XLogP5.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
N-(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 122690848
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
1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 166962966
2-(pyridine-2-carbonylamino)-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90528650
1-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 3671790
2-(6-pyridin-2-ylpyridazin-3-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20900482
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
N-(5-fluoro-4-pyridin-2-yl-1,3-thiazol-2-yl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 176858974
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]urea
CID 91501313
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282

Frequently Asked Questions

What is the IUPAC name of 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 122690920) is 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc(-c2ccccn2)c(C(F)(F)F)s1.
What is the InChIKey of 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DQTLQDMNBKICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4OS/c18-16(19,20)9-4-6-10(7-5-9)25-14(28)27-15-26-12(11-3-1-2-8-24-11)13(29-15)17(21,22)23/h1-8H,(H2,25,26,27,28).
What are the key properties of 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 432.35 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122690920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).