N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

C28H32BrF3N8O3 — CID 155101571

IUPACN-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESCCc1[nH]nc(C(F)(F)F)c1Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Br)c2)[nH]1
InChIInChI=1S/C28H32BrF3N8O3/c1-2-22-20(23(38-37-22)28(30,31)32)13-18-15-34-24(35-18)25(41)36-17-3-4-19(21(29)14-17)27(43)40-11-9-39(10-12-40)26(42)16-5-7-33-8-6-16/h3-4,14-16,33H,2,5-13H2,1H3,(H,34,35)(H,36,41)(H,37,38)
InChIKeyPCKWGEDDLNIESB-UHFFFAOYSA-N
MW665.52 g/mol
LogP3.60
Rot. Bonds7

About N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide

N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101571) has the molecular formula C28H32BrF3N8O3 and a molecular weight of 665.52 g/mol. Its IUPAC name is N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
PubChem CID155101571
Molecular FormulaC28H32BrF3N8O3
Molecular Weight665.52 g/mol
Exact Mass664.17
IUPAC NameN-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESCCc1[nH]nc(C(F)(F)F)c1Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Br)c2)[nH]1
InChIInChI=1S/C28H32BrF3N8O3/c1-2-22-20(23(38-37-22)28(30,31)32)13-18-15-34-24(35-18)25(41)36-17-3-4-19(21(29)14-17)27(43)40-11-9-39(10-12-40)26(42)16-5-7-33-8-6-16/h3-4,14-16,33H,2,5-13H2,1H3,(H,34,35)(H,36,41)(H,37,38)
InChIKeyPCKWGEDDLNIESB-UHFFFAOYSA-N
XLogP3.60
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.52
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101571) is N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is CCc1[nH]nc(C(F)(F)F)c1Cc1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CCNCC4)CC3)c(Br)c2)[nH]1.
What is the InChIKey of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is PCKWGEDDLNIESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrF3N8O3/c1-2-22-20(23(38-37-22)28(30,31)32)13-18-15-34-24(35-18)25(41)36-17-3-4-19(21(29)14-17)27(43)40-11-9-39(10-12-40)26(42)16-5-7-33-8-6-16/h3-4,14-16,33H,2,5-13H2,1H3,(H,34,35)(H,36,41)(H,37,38).
What are the key properties of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 665.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).