[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone

C28H28FN3O2 — CID 46090284

IUPAC[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCC(n3c(-c4ccccc4)nc4ccc(F)cc43)CC2)cc1
InChIInChI=1S/C28H28FN3O2/c1-2-18-34-24-11-8-21(9-12-24)28(33)31-16-14-23(15-17-31)32-26-19-22(29)10-13-25(26)30-27(32)20-6-4-3-5-7-20/h3-13,19,23H,2,14-18H2,1H3
InChIKeyNCAKVVCPWWLXIQ-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.11
Rot. Bonds6

About [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone

[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone (PubChem CID 46090284) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone
PubChem CID46090284
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCC(n3c(-c4ccccc4)nc4ccc(F)cc43)CC2)cc1
InChIInChI=1S/C28H28FN3O2/c1-2-18-34-24-11-8-21(9-12-24)28(33)31-16-14-23(15-17-31)32-26-19-22(29)10-13-25(26)30-27(32)20-6-4-3-5-7-20/h3-13,19,23H,2,14-18H2,1H3
InChIKeyNCAKVVCPWWLXIQ-UHFFFAOYSA-N
XLogP6.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone?
The IUPAC name of [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone (CID 46090284) is [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone.
What is the SMILES notation for [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone?
The canonical SMILES for [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CCC(n3c(-c4ccccc4)nc4ccc(F)cc43)CC2)cc1.
What is the InChIKey of [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone?
The InChIKey is NCAKVVCPWWLXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-2-18-34-24-11-8-21(9-12-24)28(33)31-16-14-23(15-17-31)32-26-19-22(29)10-13-25(26)30-27(32)20-6-4-3-5-7-20/h3-13,19,23H,2,14-18H2,1H3.
What are the key properties of [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone?
[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone has a molecular weight of 457.55 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 46090284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).