1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone

C20H24ClF2N3O — CID 97285756

IUPAC1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone
SMILESCCCCn1ccnc1[C@@H]1CCCN(C(=O)Cc2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C20H24ClF2N3O/c1-2-3-7-25-9-6-24-20(25)14-5-4-8-26(13-14)19(27)11-15-10-17(22)18(23)12-16(15)21/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3/t14-/m1/s1
InChIKeyBTGBNLCHGRNDES-CQSZACIVSA-N
MW395.88 g/mol
LogP4.56
Rot. Bonds6

About 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone

1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone (PubChem CID 97285756) has the molecular formula C20H24ClF2N3O and a molecular weight of 395.88 g/mol. Its IUPAC name is 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone
PubChem CID97285756
Molecular FormulaC20H24ClF2N3O
Molecular Weight395.88 g/mol
Exact Mass395.16
IUPAC Name1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone
SMILESCCCCn1ccnc1[C@@H]1CCCN(C(=O)Cc2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C20H24ClF2N3O/c1-2-3-7-25-9-6-24-20(25)14-5-4-8-26(13-14)19(27)11-15-10-17(22)18(23)12-16(15)21/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3/t14-/m1/s1
InChIKeyBTGBNLCHGRNDES-CQSZACIVSA-N
XLogP4.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 97187284
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 72933365
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 97192324
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-chloro-6-fluoro-3-methylphenyl)methanone
CID 72861491
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 97280885
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 72867437
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[cyclopentyl(methyl)amino]ethanone
CID 72897186
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 97195616
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97200492
5-[2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 72857431
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 72930897
[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 97275870

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone (CID 97285756) is 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone is CCCCn1ccnc1[C@@H]1CCCN(C(=O)Cc2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone?
The InChIKey is BTGBNLCHGRNDES-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClF2N3O/c1-2-3-7-25-9-6-24-20(25)14-5-4-8-26(13-14)19(27)11-15-10-17(22)18(23)12-16(15)21/h6,9-10,12,14H,2-5,7-8,11,13H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone?
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone has a molecular weight of 395.88 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone is sourced from PubChem (CID 97285756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).