3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide

C30H30F3N9OS — CID 88919264

IUPAC3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4cc(-c5cnc(NCCN6CCCC6)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H30F3N9OS/c1-19-5-6-23(37-28(43)21-11-22(30(31,32)33)13-24(12-21)41-16-20(2)36-18-41)14-26(19)42-17-25(38-39-42)27-15-35-29(44-27)34-7-10-40-8-3-4-9-40/h5-6,11-18H,3-4,7-10H2,1-2H3,(H,34,35)(H,37,43)
InChIKeySQJHWKUKFLMFMG-UHFFFAOYSA-N
MW621.69 g/mol
LogP5.97
Rot. Bonds9

About 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 88919264) has the molecular formula C30H30F3N9OS and a molecular weight of 621.69 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID88919264
Molecular FormulaC30H30F3N9OS
Molecular Weight621.69 g/mol
Exact Mass621.22
IUPAC Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4cc(-c5cnc(NCCN6CCCC6)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H30F3N9OS/c1-19-5-6-23(37-28(43)21-11-22(30(31,32)33)13-24(12-21)41-16-20(2)36-18-41)14-26(19)42-17-25(38-39-42)27-15-35-29(44-27)34-7-10-40-8-3-4-9-40/h5-6,11-18H,3-4,7-10H2,1-2H3,(H,34,35)(H,37,43)
InChIKeySQJHWKUKFLMFMG-UHFFFAOYSA-N
XLogP5.97
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 88919265
N-[3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
CID 25172656
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 58366979
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366515
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949
4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366637
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366474
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(azetidin-1-ylmethyl)-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 158475160
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
N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide
CID 89175884

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 88919264) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4cc(-c5cnc(NCCN6CCCC6)s5)nn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is SQJHWKUKFLMFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9OS/c1-19-5-6-23(37-28(43)21-11-22(30(31,32)33)13-24(12-21)41-16-20(2)36-18-41)14-26(19)42-17-25(38-39-42)27-15-35-29(44-27)34-7-10-40-8-3-4-9-40/h5-6,11-18H,3-4,7-10H2,1-2H3,(H,34,35)(H,37,43).
What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide?
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 621.69 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 88919264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).