tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate

C24H27BrClFN4O2 — CID 153290680

IUPACtert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C24H27BrClFN4O2/c1-15-11-17(25)21-20(12-15)31(14-16-5-6-19(27)18(26)13-16)22(28-21)29-7-9-30(10-8-29)23(32)33-24(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyKKWKUDDOFDOBGF-UHFFFAOYSA-N
MW537.86 g/mol
LogP6.01
Rot. Bonds3

About tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate (PubChem CID 153290680) has the molecular formula C24H27BrClFN4O2 and a molecular weight of 537.86 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
PubChem CID153290680
Molecular FormulaC24H27BrClFN4O2
Molecular Weight537.86 g/mol
Exact Mass536.10
IUPAC Nametert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C24H27BrClFN4O2/c1-15-11-17(25)21-20(12-15)31(14-16-5-6-19(27)18(26)13-16)22(28-21)29-7-9-30(10-8-29)23(32)33-24(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyKKWKUDDOFDOBGF-UHFFFAOYSA-N
XLogP6.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.86
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate (CID 153290680) is tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate is Cc1cc(Br)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is KKWKUDDOFDOBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClFN4O2/c1-15-11-17(25)21-20(12-15)31(14-16-5-6-19(27)18(26)13-16)22(28-21)29-7-9-30(10-8-29)23(32)33-24(2,3)4/h5-6,11-13H,7-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 537.86 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 153290680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).