tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate

C24H29FN4O2 — CID 97177035

IUPACtert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc3ccccc3n2Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29FN4O2/c1-17-15-27(13-14-28(17)23(30)31-24(2,3)4)22-26-20-7-5-6-8-21(20)29(22)16-18-9-11-19(25)12-10-18/h5-12,17H,13-16H2,1-4H3/t17-/m1/s1
InChIKeyHBSHCUVXMKFKMM-QGZVFWFLSA-N
MW424.52 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 97177035) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
PubChem CID97177035
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Nametert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc3ccccc3n2Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29FN4O2/c1-17-15-27(13-14-28(17)23(30)31-24(2,3)4)22-26-20-7-5-6-8-21(20)29(22)16-18-9-11-19(25)12-10-18/h5-12,17H,13-16H2,1-4H3/t17-/m1/s1
InChIKeyHBSHCUVXMKFKMM-QGZVFWFLSA-N
XLogP4.67
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate (CID 97177035) is tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc3ccccc3n2Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HBSHCUVXMKFKMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-17-15-27(13-14-28(17)23(30)31-24(2,3)4)22-26-20-7-5-6-8-21(20)29(22)16-18-9-11-19(25)12-10-18/h5-12,17H,13-16H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 97177035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).