1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea

C21H18F4N4O2S — CID 68720508

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea
SMILESO=C(Nc1ccc(-c2cnc(C3(O)CCCC3)s2)cn1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H18F4N4O2S/c22-14-5-4-13(21(23,24)25)9-15(14)28-19(30)29-17-6-3-12(10-26-17)16-11-27-18(32-16)20(31)7-1-2-8-20/h3-6,9-11,31H,1-2,7-8H2,(H2,26,28,29,30)
InChIKeyGJJITNRXJBZBQM-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.77
Rot. Bonds4

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea (PubChem CID 68720508) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea
PubChem CID68720508
Molecular FormulaC21H18F4N4O2S
Molecular Weight466.46 g/mol
Exact Mass466.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea
SMILESO=C(Nc1ccc(-c2cnc(C3(O)CCCC3)s2)cn1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H18F4N4O2S/c22-14-5-4-13(21(23,24)25)9-15(14)28-19(30)29-17-6-3-12(10-26-17)16-11-27-18(32-16)20(31)7-1-2-8-20/h3-6,9-11,31H,1-2,7-8H2,(H2,26,28,29,30)
InChIKeyGJJITNRXJBZBQM-UHFFFAOYSA-N
XLogP5.77
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea (CID 68720508) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea is O=C(Nc1ccc(-c2cnc(C3(O)CCCC3)s2)cn1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea?
The InChIKey is GJJITNRXJBZBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c22-14-5-4-13(21(23,24)25)9-15(14)28-19(30)29-17-6-3-12(10-26-17)16-11-27-18(32-16)20(31)7-1-2-8-20/h3-6,9-11,31H,1-2,7-8H2,(H2,26,28,29,30).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea has a molecular weight of 466.46 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68720508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).