tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate

C24H26FN5O2 — CID 176905556

IUPACtert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncn(Cc4ccc(C#N)cc4F)c3c2)CC1
InChIInChI=1S/C24H26FN5O2/c1-24(2,3)32-23(31)29-10-8-28(9-11-29)19-6-7-21-22(13-19)30(16-27-21)15-18-5-4-17(14-26)12-20(18)25/h4-7,12-13,16H,8-11,15H2,1-3H3
InChIKeyGMVDPGBIUAGOBD-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate (PubChem CID 176905556) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate
PubChem CID176905556
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Nametert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncn(Cc4ccc(C#N)cc4F)c3c2)CC1
InChIInChI=1S/C24H26FN5O2/c1-24(2,3)32-23(31)29-10-8-28(9-11-29)19-6-7-21-22(13-19)30(16-27-21)15-18-5-4-17(14-26)12-20(18)25/h4-7,12-13,16H,8-11,15H2,1-3H3
InChIKeyGMVDPGBIUAGOBD-UHFFFAOYSA-N
XLogP4.15
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 167093664
tert-butyl 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]indol-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 176905581
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 162737913
tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl (3R)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-formyl-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 167438505
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate (CID 176905556) is tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3ncn(Cc4ccc(C#N)cc4F)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate?
The InChIKey is GMVDPGBIUAGOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-24(2,3)32-23(31)29-10-8-28(9-11-29)19-6-7-21-22(13-19)30(16-27-21)15-18-5-4-17(14-26)12-20(18)25/h4-7,12-13,16H,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176905556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).