[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

C22H28FN3O — CID 97191139

IUPAC[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESCCCCn1ccnc1[C@H]1CCCN(C(=O)C2(c3ccccc3F)CC2)C1
InChIInChI=1S/C22H28FN3O/c1-2-3-13-25-15-12-24-20(25)17-7-6-14-26(16-17)21(27)22(10-11-22)18-8-4-5-9-19(18)23/h4-5,8-9,12,15,17H,2-3,6-7,10-11,13-14,16H2,1H3/t17-/m0/s1
InChIKeyKDANHZYWUDKDQQ-KRWDZBQOSA-N
MW369.48 g/mol
LogP4.26
Rot. Bonds6

About [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (PubChem CID 97191139) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
PubChem CID97191139
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESCCCCn1ccnc1[C@H]1CCCN(C(=O)C2(c3ccccc3F)CC2)C1
InChIInChI=1S/C22H28FN3O/c1-2-3-13-25-15-12-24-20(25)17-7-6-14-26(16-17)21(27)22(10-11-22)18-8-4-5-9-19(18)23/h4-5,8-9,12,15,17H,2-3,6-7,10-11,13-14,16H2,1H3/t17-/m0/s1
InChIKeyKDANHZYWUDKDQQ-KRWDZBQOSA-N
XLogP4.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 97278309
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-chloro-6-fluoro-3-methylphenyl)methanone
CID 72861491
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97200492
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-quinolin-4-ylmethanone
CID 72843426
[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
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone
CID 97285756
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 97200732
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[cyclopentyl(methyl)amino]ethanone
CID 72897186
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 97192324
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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (CID 97191139) is [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is CCCCn1ccnc1[C@H]1CCCN(C(=O)C2(c3ccccc3F)CC2)C1.
What is the InChIKey of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The InChIKey is KDANHZYWUDKDQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-2-3-13-25-15-12-24-20(25)17-7-6-14-26(16-17)21(27)22(10-11-22)18-8-4-5-9-19(18)23/h4-5,8-9,12,15,17H,2-3,6-7,10-11,13-14,16H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone has a molecular weight of 369.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 97191139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).