tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate

C25H27ClF3N7O4 — CID 155098468

IUPACtert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCn1c(-c2cn[nH]c2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C25H27ClF3N7O4/c1-24(2,3)40-23(39)36-9-7-35(8-10-36)22(38)15-6-5-14(11-17(15)26)32-21(37)20-30-13-18(34(20)4)16-12-31-33-19(16)25(27,28)29/h5-6,11-13H,7-10H2,1-4H3,(H,31,33)(H,32,37)
InChIKeyKWRSGQBBEUEGIS-UHFFFAOYSA-N
MW581.98 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 155098468) has the molecular formula C25H27ClF3N7O4 and a molecular weight of 581.98 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID155098468
Molecular FormulaC25H27ClF3N7O4
Molecular Weight581.98 g/mol
Exact Mass581.18
IUPAC Nametert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCn1c(-c2cn[nH]c2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C25H27ClF3N7O4/c1-24(2,3)40-23(39)36-9-7-35(8-10-36)22(38)15-6-5-14(11-17(15)26)32-21(37)20-30-13-18(34(20)4)16-12-31-33-19(16)25(27,28)29/h5-6,11-13H,7-10H2,1-4H3,(H,31,33)(H,32,37)
InChIKeyKWRSGQBBEUEGIS-UHFFFAOYSA-N
XLogP4.43
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.98
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate
CID 169066147
tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 155098804
tert-butyl 3-[[4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]amino]azetidine-1-carboxylate
CID 155098609
tert-butyl (2S,4R)-2-[4-[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 155614931
tert-butyl 4-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate
CID 169066159
tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 166473914
tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175919930
tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 166463535
N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide
CID 166474538
N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098880
N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098381
N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 162739507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate (CID 155098468) is tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate is Cn1c(-c2cn[nH]c2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is KWRSGQBBEUEGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O4/c1-24(2,3)40-23(39)36-9-7-35(8-10-36)22(38)15-6-5-14(11-17(15)26)32-21(37)20-30-13-18(34(20)4)16-12-31-33-19(16)25(27,28)29/h5-6,11-13H,7-10H2,1-4H3,(H,31,33)(H,32,37).
What are the key properties of tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 581.98 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 155098468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).