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

C23H17F3N4OS — CID 66548178

IUPAC1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)s1
InChIInChI=1S/C23H17F3N4OS/c1-14-28-20(15-9-11-27-12-10-15)21(32-14)16-3-2-4-19(13-16)30-22(31)29-18-7-5-17(6-8-18)23(24,25)26/h2-13H,1H3,(H2,29,30,31)
InChIKeyYIMNSANUMMUYBB-UHFFFAOYSA-N
MW454.48 g/mol
LogP6.84
Rot. Bonds4

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

1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 66548178) has the molecular formula C23H17F3N4OS and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID66548178
Molecular FormulaC23H17F3N4OS
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)s1
InChIInChI=1S/C23H17F3N4OS/c1-14-28-20(15-9-11-27-12-10-15)21(32-14)16-3-2-4-19(13-16)30-22(31)29-18-7-5-17(6-8-18)23(24,25)26/h2-13H,1H3,(H2,29,30,31)
InChIKeyYIMNSANUMMUYBB-UHFFFAOYSA-N
XLogP6.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 66548178) is 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)s1.
What is the InChIKey of 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YIMNSANUMMUYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4OS/c1-14-28-20(15-9-11-27-12-10-15)21(32-14)16-3-2-4-19(13-16)30-22(31)29-18-7-5-17(6-8-18)23(24,25)26/h2-13H,1H3,(H2,29,30,31).
What are the key properties of 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 454.48 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66548178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).