N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride

C28H33BrClF3N8O3 — CID 155098531

IUPACN-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
SMILESCCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Br)c3)n2C)c(C(F)(F)F)n1.Cl
InChIInChI=1S/C28H32BrF3N8O3.ClH/c1-3-40-16-20(23(36-40)28(30,31)32)22-15-34-24(37(22)2)25(41)35-18-4-5-19(21(29)14-18)27(43)39-12-10-38(11-13-39)26(42)17-6-8-33-9-7-17;/h4-5,14-17,33H,3,6-13H2,1-2H3,(H,35,41);1H
InChIKeyZBZJADRSTMJMHR-UHFFFAOYSA-N
MW701.98 g/mol
LogP4.04
Rot. Bonds6

About N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride

N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride (PubChem CID 155098531) has the molecular formula C28H33BrClF3N8O3 and a molecular weight of 701.98 g/mol. Its IUPAC name is N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
PubChem CID155098531
Molecular FormulaC28H33BrClF3N8O3
Molecular Weight701.98 g/mol
Exact Mass700.15
IUPAC NameN-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
SMILESCCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Br)c3)n2C)c(C(F)(F)F)n1.Cl
InChIInChI=1S/C28H32BrF3N8O3.ClH/c1-3-40-16-20(23(36-40)28(30,31)32)22-15-34-24(37(22)2)25(41)35-18-4-5-19(21(29)14-18)27(43)39-12-10-38(11-13-39)26(42)17-6-8-33-9-7-17;/h4-5,14-17,33H,3,6-13H2,1-2H3,(H,35,41);1H
InChIKeyZBZJADRSTMJMHR-UHFFFAOYSA-N
XLogP4.04
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.98
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098902
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[2-(trifluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;hydrochloride
CID 155098522
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[2-(trifluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098089
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098377
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(4-methoxybut-2-ynyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098113
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;hydrochloride
CID 155098899
5-[1-but-3-yn-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
CID 155098492
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 162739569
4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 155119248
N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098312
N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098223
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

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride (CID 155098531) is N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride is CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Br)c3)n2C)c(C(F)(F)F)n1.Cl.
What is the InChIKey of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride?
The InChIKey is ZBZJADRSTMJMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrF3N8O3.ClH/c1-3-40-16-20(23(36-40)28(30,31)32)22-15-34-24(37(22)2)25(41)35-18-4-5-19(21(29)14-18)27(43)39-12-10-38(11-13-39)26(42)17-6-8-33-9-7-17;/h4-5,14-17,33H,3,6-13H2,1-2H3,(H,35,41);1H.
What are the key properties of N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride?
N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride has a molecular weight of 701.98 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 155098531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).