2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole

C23H20BrF3N6S — CID 166388179

IUPAC2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(N2CCC(c3nc(-c4nccs4)nn3Cc3ccc(Br)cc3)CC2)nc1
InChIInChI=1S/C23H20BrF3N6S/c24-18-4-1-15(2-5-18)14-33-21(30-20(31-33)22-28-9-12-34-22)16-7-10-32(11-8-16)19-6-3-17(13-29-19)23(25,26)27/h1-6,9,12-13,16H,7-8,10-11,14H2
InChIKeyPLVQXGKPXQVTPA-UHFFFAOYSA-N
MW549.42 g/mol
LogP6.01
Rot. Bonds5

About 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole

2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 166388179) has the molecular formula C23H20BrF3N6S and a molecular weight of 549.42 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID166388179
Molecular FormulaC23H20BrF3N6S
Molecular Weight549.42 g/mol
Exact Mass548.06
IUPAC Name2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(N2CCC(c3nc(-c4nccs4)nn3Cc3ccc(Br)cc3)CC2)nc1
InChIInChI=1S/C23H20BrF3N6S/c24-18-4-1-15(2-5-18)14-33-21(30-20(31-33)22-28-9-12-34-22)16-7-10-32(11-8-16)19-6-3-17(13-29-19)23(25,26)27/h1-6,9,12-13,16H,7-8,10-11,14H2
InChIKeyPLVQXGKPXQVTPA-UHFFFAOYSA-N
XLogP6.01
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.42
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 166388179) is 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole is FC(F)(F)c1ccc(N2CCC(c3nc(-c4nccs4)nn3Cc3ccc(Br)cc3)CC2)nc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is PLVQXGKPXQVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N6S/c24-18-4-1-15(2-5-18)14-33-21(30-20(31-33)22-28-9-12-34-22)16-7-10-32(11-8-16)19-6-3-17(13-29-19)23(25,26)27/h1-6,9,12-13,16H,7-8,10-11,14H2.
What are the key properties of 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole?
2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 549.42 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 166388179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).