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

C23H21F4N3O2S — CID 25107298

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
SMILESCOC1(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)s2)CCCC1
InChIInChI=1S/C23H21F4N3O2S/c1-32-22(10-2-3-11-22)20-28-13-19(33-20)14-4-7-16(8-5-14)29-21(31)30-18-12-15(23(25,26)27)6-9-17(18)24/h4-9,12-13H,2-3,10-11H2,1H3,(H2,29,30,31)
InChIKeyCVIPHZUNUUMISJ-UHFFFAOYSA-N
MW479.50 g/mol
LogP7.03
Rot. Bonds5

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 25107298) has the molecular formula C23H21F4N3O2S and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
PubChem CID25107298
Molecular FormulaC23H21F4N3O2S
Molecular Weight479.50 g/mol
Exact Mass479.13
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
SMILESCOC1(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)s2)CCCC1
InChIInChI=1S/C23H21F4N3O2S/c1-32-22(10-2-3-11-22)20-28-13-19(33-20)14-4-7-16(8-5-14)29-21(31)30-18-12-15(23(25,26)27)6-9-17(18)24/h4-9,12-13H,2-3,10-11H2,1H3,(H2,29,30,31)
InChIKeyCVIPHZUNUUMISJ-UHFFFAOYSA-N
XLogP7.03
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea (CID 25107298) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea is COC1(c2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)s2)CCCC1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea?
The InChIKey is CVIPHZUNUUMISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2S/c1-32-22(10-2-3-11-22)20-28-13-19(33-20)14-4-7-16(8-5-14)29-21(31)30-18-12-15(23(25,26)27)6-9-17(18)24/h4-9,12-13H,2-3,10-11H2,1H3,(H2,29,30,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea has a molecular weight of 479.50 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea is sourced from PubChem (CID 25107298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).