tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate

C28H32Cl2FN5O3 — CID 151949867

IUPACtert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCN(C)/C=C/C(=O)c1cc(Cl)cc2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H32Cl2FN5O3/c1-28(2,3)39-27(38)35-12-10-34(11-13-35)26-32-25-20(24(37)8-9-33(4)5)15-19(29)16-23(25)36(26)17-18-6-7-22(31)21(30)14-18/h6-9,14-16H,10-13,17H2,1-5H3/b9-8+
InChIKeyTWKNEVLFUDWKCV-CMDGGOBGSA-N
MW576.50 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate (PubChem CID 151949867) has the molecular formula C28H32Cl2FN5O3 and a molecular weight of 576.50 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate
PubChem CID151949867
Molecular FormulaC28H32Cl2FN5O3
Molecular Weight576.50 g/mol
Exact Mass575.19
IUPAC Nametert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCN(C)/C=C/C(=O)c1cc(Cl)cc2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H32Cl2FN5O3/c1-28(2,3)39-27(38)35-12-10-34(11-13-35)26-32-25-20(24(37)8-9-33(4)5)15-19(29)16-23(25)36(26)17-18-6-7-22(31)21(30)14-18/h6-9,14-16H,10-13,17H2,1-5H3/b9-8+
InChIKeyTWKNEVLFUDWKCV-CMDGGOBGSA-N
XLogP5.85
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate (CID 151949867) is tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate is CN(C)/C=C/C(=O)c1cc(Cl)cc2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2Cc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is TWKNEVLFUDWKCV-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H32Cl2FN5O3/c1-28(2,3)39-27(38)35-12-10-34(11-13-35)26-32-25-20(24(37)8-9-33(4)5)15-19(29)16-23(25)36(26)17-18-6-7-22(31)21(30)14-18/h6-9,14-16H,10-13,17H2,1-5H3/b9-8+.
What are the key properties of tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 576.50 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-4-[(E)-3-(dimethylamino)prop-2-enoyl]benzimidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 151949867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).