1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C21H22ClF3N6OS — CID 90480333

IUPAC1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(Cl)cc3)C[C@H]2C)n1
InChIInChI=1S/C21H22ClF3N6OS/c1-12-10-29(8-9-30(12)17(32)11-31-14(3)26-13(2)28-31)19-18(15-4-6-16(22)7-5-15)27-20(33-19)21(23,24)25/h4-7,12H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyRUWUJLXNEDYXMM-GFCCVEGCSA-N
MW498.96 g/mol
LogP4.43
Rot. Bonds4

About 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 90480333) has the molecular formula C21H22ClF3N6OS and a molecular weight of 498.96 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID90480333
Molecular FormulaC21H22ClF3N6OS
Molecular Weight498.96 g/mol
Exact Mass498.12
IUPAC Name1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(Cl)cc3)C[C@H]2C)n1
InChIInChI=1S/C21H22ClF3N6OS/c1-12-10-29(8-9-30(12)17(32)11-31-14(3)26-13(2)28-31)19-18(15-4-6-16(22)7-5-15)27-20(33-19)21(23,24)25/h4-7,12H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyRUWUJLXNEDYXMM-GFCCVEGCSA-N
XLogP4.43
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 90480049
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279618
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279620
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279621
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(4-methyl-1,3-thiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279622
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;sulfane
CID 134823367
(E)-3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide
CID 11495609
4-{2-[3,5-Bis(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-1-[(3,5-dimethyl-1h-1,2,4-triazol-1-yl)acetyl]piperidine
CID 23648948
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone
CID 71586027
3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide
CID 72983892
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 89623125
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 89623204

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 90480333) is 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(Cl)cc3)C[C@H]2C)n1.
What is the InChIKey of 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is RUWUJLXNEDYXMM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22ClF3N6OS/c1-12-10-29(8-9-30(12)17(32)11-31-14(3)26-13(2)28-31)19-18(15-4-6-16(22)7-5-15)27-20(33-19)21(23,24)25/h4-7,12H,8-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 498.96 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 90480333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).