5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one

C22H25ClFN3O2 — CID 21465202

IUPAC5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(C(O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C22H25ClFN3O2/c23-18-13-20-19(25-22(29)26-20)12-17(18)21(28)7-10-27-8-5-15(6-9-27)11-14-1-3-16(24)4-2-14/h1-4,12-13,15,21,28H,5-11H2,(H2,25,26,29)
InChIKeyQDTDPERVRNAFFM-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.03
Rot. Bonds6

About 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one

5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 21465202) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID21465202
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(C(O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C22H25ClFN3O2/c23-18-13-20-19(25-22(29)26-20)12-17(18)21(28)7-10-27-8-5-15(6-9-27)11-14-1-3-16(24)4-2-14/h1-4,12-13,15,21,28H,5-11H2,(H2,25,26,29)
InChIKeyQDTDPERVRNAFFM-UHFFFAOYSA-N
XLogP4.03
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one (CID 21465202) is 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Cl)c(C(O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2[nH]1.
What is the InChIKey of 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QDTDPERVRNAFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c23-18-13-20-19(25-22(29)26-20)12-17(18)21(28)7-10-27-8-5-15(6-9-27)11-14-1-3-16(24)4-2-14/h1-4,12-13,15,21,28H,5-11H2,(H2,25,26,29).
What are the key properties of 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one?
5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 417.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 21465202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).