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

C29H27F3N6OS — CID 58366397

IUPAC1-[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
SMILESCc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnc(CC(C)C)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H27F3N6OS/c1-17(2)7-28-33-13-27(40-28)24-15-38(36-35-24)25-8-20(6-5-18(25)3)9-26(39)21-10-22(29(30,31)32)12-23(11-21)37-14-19(4)34-16-37/h5-6,8,10-17H,7,9H2,1-4H3
InChIKeyQRXWHPKEAQSZKK-UHFFFAOYSA-N
MW564.64 g/mol
LogP6.84
Rot. Bonds8

About 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

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 (PubChem CID 58366397) has the molecular formula C29H27F3N6OS and a molecular weight of 564.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID58366397
Molecular FormulaC29H27F3N6OS
Molecular Weight564.64 g/mol
Exact Mass564.19
IUPAC Name1-[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
SMILESCc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnc(CC(C)C)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H27F3N6OS/c1-17(2)7-28-33-13-27(40-28)24-15-38(36-35-24)25-8-20(6-5-18(25)3)9-26(39)21-10-22(29(30,31)32)12-23(11-21)37-14-19(4)34-16-37/h5-6,8,10-17H,7,9H2,1-4H3
InChIKeyQRXWHPKEAQSZKK-UHFFFAOYSA-N
XLogP6.84
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide
CID 44524051
4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
[1-(4-Fluorophenyl)triazol-4-yl]-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methanone
CID 155531308
(6-Phenylimidazo[2,1-b][1,3]thiazol-5-yl)-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 155567812
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]benzamide
CID 15945872
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169986
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
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 25170396
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25171011
3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25171842
3-[4-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25172052
5-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-6-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 45255704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnc(CC(C)C)s5)nn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 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?
The InChIKey is QRXWHPKEAQSZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6OS/c1-17(2)7-28-33-13-27(40-28)24-15-38(36-35-24)25-8-20(6-5-18(25)3)9-26(39)21-10-22(29(30,31)32)12-23(11-21)37-14-19(4)34-16-37/h5-6,8,10-17H,7,9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 564.64 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58366397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).