2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

C27H26F3N5OS — CID 58366410

IUPAC2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N5OS/c1-17-5-6-19(11-24(17)35-16-23(32-33-35)26-14-31-18(2)37-26)12-25(36)21-9-20(15-34-7-3-4-8-34)10-22(13-21)27(28,29)30/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3
InChIKeyBQIILIWTEGJUIU-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.05
Rot. Bonds7

About 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366410) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366410
Molecular FormulaC27H26F3N5OS
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC Name2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N5OS/c1-17-5-6-19(11-24(17)35-16-23(32-33-35)26-14-31-18(2)37-26)12-25(36)21-9-20(15-34-7-3-4-8-34)10-22(13-21)27(28,29)30/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3
InChIKeyBQIILIWTEGJUIU-UHFFFAOYSA-N
XLogP6.05
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392876
N-(2-amino-5-thiophen-2-ylphenyl)-3-[1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]triazol-4-yl]benzamide
CID 172464260
[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[[3-(triazol-1-yl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 177654171
[5-Methyl-2-(triazol-2-yl)phenyl]-[2-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrazolidin-1-yl]methanone
CID 177655667
methyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 25170187
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366314
2-[4-Methyl-3-[4-[2-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366366
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366395
1-[3-(4-Methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(2-methylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone
CID 58366397
N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366421
methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366426
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 58366434

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366410) is 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BQIILIWTEGJUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-17-5-6-19(11-24(17)35-16-23(32-33-35)26-14-31-18(2)37-26)12-25(36)21-9-20(15-34-7-3-4-8-34)10-22(13-21)27(28,29)30/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3.
What are the key properties of 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 525.60 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).