[2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate

C27H27ClFN5O2 — CID 11848956

IUPAC[2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESNC1CCCN(c2nc3ccc(OC(=O)NCc4ccc(Cl)cc4)cc3n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H27ClFN5O2/c28-20-7-3-18(4-8-20)15-31-27(35)36-23-11-12-24-25(14-23)34(16-19-5-9-21(29)10-6-19)26(32-24)33-13-1-2-22(30)17-33/h3-12,14,22H,1-2,13,15-17,30H2,(H,31,35)
InChIKeyWWTLTKPCXBCFMV-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.09
Rot. Bonds6

About [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate

[2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 11848956) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID11848956
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC Name[2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESNC1CCCN(c2nc3ccc(OC(=O)NCc4ccc(Cl)cc4)cc3n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H27ClFN5O2/c28-20-7-3-18(4-8-20)15-31-27(35)36-23-11-12-24-25(14-23)34(16-19-5-9-21(29)10-6-19)26(32-24)33-13-1-2-22(30)17-33/h3-12,14,22H,1-2,13,15-17,30H2,(H,31,35)
InChIKeyWWTLTKPCXBCFMV-UHFFFAOYSA-N
XLogP5.09
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 11848956) is [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate is NC1CCCN(c2nc3ccc(OC(=O)NCc4ccc(Cl)cc4)cc3n2Cc2ccc(F)cc2)C1.
What is the InChIKey of [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is WWTLTKPCXBCFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c28-20-7-3-18(4-8-20)15-31-27(35)36-23-11-12-24-25(14-23)34(16-19-5-9-21(29)10-6-19)26(32-24)33-13-1-2-22(30)17-33/h3-12,14,22H,1-2,13,15-17,30H2,(H,31,35).
What are the key properties of [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate?
[2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 508.00 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 11848956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).