1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea

C22H23F3N6O2S — CID 66955522

IUPAC1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)Nc3ccccc3)cs2)CC1
InChIInChI=1S/C22H23F3N6O2S/c1-14-11-17(22(23,24)25)29-31(14)12-19(32)30-9-7-15(8-10-30)20-27-18(13-34-20)28-21(33)26-16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12H2,1H3,(H2,26,28,33)
InChIKeyQAVADTQMJMBVBR-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.72
Rot. Bonds5

About 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea

1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea (PubChem CID 66955522) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea
PubChem CID66955522
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)Nc3ccccc3)cs2)CC1
InChIInChI=1S/C22H23F3N6O2S/c1-14-11-17(22(23,24)25)29-31(14)12-19(32)30-9-7-15(8-10-30)20-27-18(13-34-20)28-21(33)26-16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12H2,1H3,(H2,26,28,33)
InChIKeyQAVADTQMJMBVBR-UHFFFAOYSA-N
XLogP4.72
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea?
The IUPAC name of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea (CID 66955522) is 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea?
The canonical SMILES for 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)Nc3ccccc3)cs2)CC1.
What is the InChIKey of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea?
The InChIKey is QAVADTQMJMBVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-14-11-17(22(23,24)25)29-31(14)12-19(32)30-9-7-15(8-10-30)20-27-18(13-34-20)28-21(33)26-16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12H2,1H3,(H2,26,28,33).
What are the key properties of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea?
1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea has a molecular weight of 492.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylurea is sourced from PubChem (CID 66955522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).