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

C26H24F3N5OS — CID 58366460

IUPAC2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C26H24F3N5OS/c1-17-4-5-18(10-23(17)34-15-22(31-32-34)25-13-30-16-36-25)11-24(35)20-8-19(14-33-6-2-3-7-33)9-21(12-20)26(27,28)29/h4-5,8-10,12-13,15-16H,2-3,6-7,11,14H2,1H3
InChIKeyHRTJPGTXKVFPCL-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.74
Rot. Bonds7

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

2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366460) has the molecular formula C26H24F3N5OS and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-[4-methyl-3-[4-(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-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366460
Molecular FormulaC26H24F3N5OS
Molecular Weight511.57 g/mol
Exact Mass511.17
IUPAC Name2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C26H24F3N5OS/c1-17-4-5-18(10-23(17)34-15-22(31-32-34)25-13-30-16-36-25)11-24(35)20-8-19(14-33-6-2-3-7-33)9-21(12-20)26(27,28)29/h4-5,8-10,12-13,15-16H,2-3,6-7,11,14H2,1H3
InChIKeyHRTJPGTXKVFPCL-UHFFFAOYSA-N
XLogP5.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-3-[1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]triazol-4-yl]benzamide
CID 172464260
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
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
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
methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366450
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 58366464

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[4-(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-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366460) is 2-[4-methyl-3-[4-(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-(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-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.
What is the InChIKey of 2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HRTJPGTXKVFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5OS/c1-17-4-5-18(10-23(17)34-15-22(31-32-34)25-13-30-16-36-25)11-24(35)20-8-19(14-33-6-2-3-7-33)9-21(12-20)26(27,28)29/h4-5,8-10,12-13,15-16H,2-3,6-7,11,14H2,1H3.
What are the key properties of 2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 511.57 g/mol, XLogP of 5.74, 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-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).