6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C21H22ClF2N3O2 — CID 137498444

IUPAC6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(c1ccc(OC(F)F)cc1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H22ClF2N3O2/c1-13(14-2-5-17(6-3-14)29-20(23)24)26-10-8-16(9-11-26)27-19-7-4-15(22)12-18(19)25-21(27)28/h2-7,12-13,16,20H,8-11H2,1H3,(H,25,28)
InChIKeyHUKOEBVHORBVIF-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.98
Rot. Bonds5

About 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 137498444) has the molecular formula C21H22ClF2N3O2 and a molecular weight of 421.88 g/mol. Its IUPAC name is 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID137498444
Molecular FormulaC21H22ClF2N3O2
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Name6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(c1ccc(OC(F)F)cc1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H22ClF2N3O2/c1-13(14-2-5-17(6-3-14)29-20(23)24)26-10-8-16(9-11-26)27-19-7-4-15(22)12-18(19)25-21(27)28/h2-7,12-13,16,20H,8-11H2,1H3,(H,25,28)
InChIKeyHUKOEBVHORBVIF-UHFFFAOYSA-N
XLogP4.98
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 137498444) is 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(c1ccc(OC(F)F)cc1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is HUKOEBVHORBVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O2/c1-13(14-2-5-17(6-3-14)29-20(23)24)26-10-8-16(9-11-26)27-19-7-4-15(22)12-18(19)25-21(27)28/h2-7,12-13,16,20H,8-11H2,1H3,(H,25,28).
What are the key properties of 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 421.88 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 137498444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).