benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate

C27H26FN3O2 — CID 23600731

IUPACbenzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate
SMILESCn1c(C2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc2cc(F)ccc21
InChIInChI=1S/C27H26FN3O2/c1-30-24-13-12-22(28)18-23(24)29-25(30)27(21-10-6-3-7-11-21)14-16-31(17-15-27)26(32)33-19-20-8-4-2-5-9-20/h2-13,18H,14-17,19H2,1H3
InChIKeyXHMLWXPQHWNGFP-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.43
Rot. Bonds4

About benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate

benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate (PubChem CID 23600731) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate
PubChem CID23600731
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Namebenzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate
SMILESCn1c(C2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc2cc(F)ccc21
InChIInChI=1S/C27H26FN3O2/c1-30-24-13-12-22(28)18-23(24)29-25(30)27(21-10-6-3-7-11-21)14-16-31(17-15-27)26(32)33-19-20-8-4-2-5-9-20/h2-13,18H,14-17,19H2,1H3
InChIKeyXHMLWXPQHWNGFP-UHFFFAOYSA-N
XLogP5.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate (CID 23600731) is benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate is Cn1c(C2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc2cc(F)ccc21.
What is the InChIKey of benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate?
The InChIKey is XHMLWXPQHWNGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-30-24-13-12-22(28)18-23(24)29-25(30)27(21-10-6-3-7-11-21)14-16-31(17-15-27)26(32)33-19-20-8-4-2-5-9-20/h2-13,18H,14-17,19H2,1H3.
What are the key properties of benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate?
benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-fluoro-1-methylbenzimidazol-2-yl)-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).