[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone

C25H22F3N5O2S — CID 118355206

IUPAC[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c1
InChIInChI=1S/C25H22F3N5O2S/c1-14-7-5-8-16(13-14)21-20(29-15(2)36-21)24(34)33-12-6-10-18(33)23-30-22(31-32-23)17-9-3-4-11-19(17)35-25(26,27)28/h3-5,7-9,11,13,18H,6,10,12H2,1-2H3,(H,30,31,32)/t18-/m0/s1
InChIKeyNRUCJFMOLKHDEQ-SFHVURJKSA-N
MW513.55 g/mol
LogP6.09
Rot. Bonds5

About [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone

[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 118355206) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID118355206
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c1
InChIInChI=1S/C25H22F3N5O2S/c1-14-7-5-8-16(13-14)21-20(29-15(2)36-21)24(34)33-12-6-10-18(33)23-30-22(31-32-23)17-9-3-4-11-19(17)35-25(26,27)28/h3-5,7-9,11,13,18H,6,10,12H2,1-2H3,(H,30,31,32)/t18-/m0/s1
InChIKeyNRUCJFMOLKHDEQ-SFHVURJKSA-N
XLogP6.09
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 72694787
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127507
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 72695494
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 118126987
[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]-[2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone
CID 118677192
(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 91904920
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 138691244
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 118127361
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 72695300
[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127822
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
[2-(aminomethyl)-1,3-oxazolidin-3-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 68607371

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone (CID 118355206) is [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone is Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c1.
What is the InChIKey of [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NRUCJFMOLKHDEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c1-14-7-5-8-16(13-14)21-20(29-15(2)36-21)24(34)33-12-6-10-18(33)23-30-22(31-32-23)17-9-3-4-11-19(17)35-25(26,27)28/h3-5,7-9,11,13,18H,6,10,12H2,1-2H3,(H,30,31,32)/t18-/m0/s1.
What are the key properties of [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone?
[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 513.55 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118355206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).