1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea

C22H19F4N5O2S — CID 16821081

IUPAC1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C22H19F4N5O2S/c23-15-4-6-16(7-5-15)27-20(33)29-21-28-18(13-34-21)19(32)31-10-8-30(9-11-31)17-3-1-2-14(12-17)22(24,25)26/h1-7,12-13H,8-11H2,(H2,27,28,29,33)
InChIKeyGSPPSBZTBSBCLN-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.91
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea

1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea (PubChem CID 16821081) has the molecular formula C22H19F4N5O2S and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
PubChem CID16821081
Molecular FormulaC22H19F4N5O2S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C22H19F4N5O2S/c23-15-4-6-16(7-5-15)27-20(33)29-21-28-18(13-34-21)19(32)31-10-8-30(9-11-31)17-3-1-2-14(12-17)22(24,25)26/h1-7,12-13H,8-11H2,(H2,27,28,29,33)
InChIKeyGSPPSBZTBSBCLN-UHFFFAOYSA-N
XLogP4.91
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 16915165
1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 41159437
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 120639500
[2-(trifluoromethoxy)phenyl]-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 87350914
[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 67309675
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 16593333
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
CID 16955185
benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 174522787
N-[4-(4-ethylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 46113857
1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 41159439
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]methanone
CID 90509959
3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
CID 4691878

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea (CID 16821081) is 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea?
The InChIKey is GSPPSBZTBSBCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2S/c23-15-4-6-16(7-5-15)27-20(33)29-21-28-18(13-34-21)19(32)31-10-8-30(9-11-31)17-3-1-2-14(12-17)22(24,25)26/h1-7,12-13H,8-11H2,(H2,27,28,29,33).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea has a molecular weight of 493.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 16821081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).