tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate

C31H32ClFN4O5 — CID 172632978

IUPACtert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C31H32ClFN4O5/c1-31(2,3)42-30(40)35-16-14-34(15-17-35)22-9-11-23(12-10-22)37-26-18-21(32)8-13-25(26)36(29(37)39)19-20-6-5-7-24(27(20)33)28(38)41-4/h5-13,18H,14-17,19H2,1-4H3
InChIKeyALXQEKRLTVVQMI-UHFFFAOYSA-N
MW595.07 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate (PubChem CID 172632978) has the molecular formula C31H32ClFN4O5 and a molecular weight of 595.07 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
PubChem CID172632978
Molecular FormulaC31H32ClFN4O5
Molecular Weight595.07 g/mol
Exact Mass594.20
IUPAC Nametert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C31H32ClFN4O5/c1-31(2,3)42-30(40)35-16-14-34(15-17-35)22-9-11-23(12-10-22)37-26-18-21(32)8-13-25(26)36(29(37)39)19-20-6-5-7-24(27(20)33)28(38)41-4/h5-13,18H,14-17,19H2,1-4H3
InChIKeyALXQEKRLTVVQMI-UHFFFAOYSA-N
XLogP5.48
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[5-chloro-2-oxo-3-(4-piperazin-1-ylphenyl)benzimidazol-1-yl]methyl]-2-fluorobenzoate
CID 172632946
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 155090363
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate (CID 172632978) is tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate is COC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c3cc(Cl)ccc32)c1F.
What is the InChIKey of tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is ALXQEKRLTVVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c1-31(2,3)42-30(40)35-16-14-34(15-17-35)22-9-11-23(12-10-22)37-26-18-21(32)8-13-25(26)36(29(37)39)19-20-6-5-7-24(27(20)33)28(38)41-4/h5-13,18H,14-17,19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 595.07 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-chloro-3-[(2-fluoro-3-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172632978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).