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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Related Compounds

6-chloro-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 172968606
6-chloro-3-[1-[1-(1-pyrazin-2-ylethyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21471607
N-[4-(difluoromethoxy)phenyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46632003
6-chloro-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172967762
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
3-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17468558
6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70425712
N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide
CID 25105713
6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 58884993
3-(1-ethylpiperidin-4-yl)-6-methoxy-1H-benzimidazol-2-one
CID 117207067
N-[2-oxo-1-(1-propan-2-ylpiperidin-4-yl)-3H-benzimidazol-5-yl]acetamide
CID 58885028
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
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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).