tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

C28H29ClFN5O5 — CID 158861986

IUPACtert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(CC(=O)c3ccc(F)cc3Cl)cc2)CC1
InChIInChI=1S/C28H29ClFN5O5/c1-28(2,3)40-27(39)35-12-10-34(11-13-35)26(38)24-23(31-16-32-24)25(37)33-19-7-4-17(5-8-19)14-22(36)20-9-6-18(30)15-21(20)29/h4-9,15-16H,10-14H2,1-3H3,(H,31,32)(H,33,37)
InChIKeyJATPWBIAHKUABE-UHFFFAOYSA-N
MW570.02 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 158861986) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID158861986
Molecular FormulaC28H29ClFN5O5
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Nametert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(CC(=O)c3ccc(F)cc3Cl)cc2)CC1
InChIInChI=1S/C28H29ClFN5O5/c1-28(2,3)40-27(39)35-12-10-34(11-13-35)26(38)24-23(31-16-32-24)25(37)33-19-7-4-17(5-8-19)14-22(36)20-9-6-18(30)15-21(20)29/h4-9,15-16H,10-14H2,1-3H3,(H,31,32)(H,33,37)
InChIKeyJATPWBIAHKUABE-UHFFFAOYSA-N
XLogP4.57
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.02
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]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 N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate
CID 118423977
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 42628363
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
CID 146997939
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide
CID 159396048
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528
N-[4-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
CID 161261913
N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide
CID 118419405
4-(5-amino-5-methylhexanoyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-5-carboxamide
CID 147115197
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (CID 158861986) is tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(CC(=O)c3ccc(F)cc3Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is JATPWBIAHKUABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-28(2,3)40-27(39)35-12-10-34(11-13-35)26(38)24-23(31-16-32-24)25(37)33-19-7-4-17(5-8-19)14-22(36)20-9-6-18(30)15-21(20)29/h4-9,15-16H,10-14H2,1-3H3,(H,31,32)(H,33,37).
What are the key properties of tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 570.02 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 158861986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).