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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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