5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C25H30FN3O — CID 131635606

IUPAC5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(C3CCN(Cc4ccc(-c5ccc(F)cc5)cc4)CC3)CC2N1
InChIInChI=1S/C25H30FN3O/c26-22-8-5-19(6-9-22)18-3-1-17(2-4-18)16-29-13-11-20(12-14-29)21-7-10-23-24(15-21)28-25(30)27-23/h1-6,8-9,20-21,23-24H,7,10-16H2,(H2,27,28,30)
InChIKeyBDLVIQQIQZSBHP-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.55
Rot. Bonds4

About 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 131635606) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID131635606
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(C3CCN(Cc4ccc(-c5ccc(F)cc5)cc4)CC3)CC2N1
InChIInChI=1S/C25H30FN3O/c26-22-8-5-19(6-9-22)18-3-1-17(2-4-18)16-29-13-11-20(12-14-29)21-7-10-23-24(15-21)28-25(30)27-23/h1-6,8-9,20-21,23-24H,7,10-16H2,(H2,27,28,30)
InChIKeyBDLVIQQIQZSBHP-UHFFFAOYSA-N
XLogP4.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 131635606) is 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(C3CCN(Cc4ccc(-c5ccc(F)cc5)cc4)CC3)CC2N1.
What is the InChIKey of 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is BDLVIQQIQZSBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c26-22-8-5-19(6-9-22)18-3-1-17(2-4-18)16-29-13-11-20(12-14-29)21-7-10-23-24(15-21)28-25(30)27-23/h1-6,8-9,20-21,23-24H,7,10-16H2,(H2,27,28,30).
What are the key properties of 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 407.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 131635606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).