[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C20H22FN3O — CID 94532765

IUPAC[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@H]1c1ccc(F)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H22FN3O/c21-17-3-1-16(2-4-17)18-13-19(18)20(25)24-11-9-23(10-12-24)14-15-5-7-22-8-6-15/h1-8,18-19H,9-14H2/t18-,19-/m0/s1
InChIKeyTVBLRRCJOGJSSF-OALUTQOASA-N
MW339.41 g/mol
LogP2.67
Rot. Bonds4

About [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 94532765) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID94532765
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@H]1c1ccc(F)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H22FN3O/c21-17-3-1-16(2-4-17)18-13-19(18)20(25)24-11-9-23(10-12-24)14-15-5-7-22-8-6-15/h1-8,18-19H,9-14H2/t18-,19-/m0/s1
InChIKeyTVBLRRCJOGJSSF-OALUTQOASA-N
XLogP2.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 94532811
[2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 56820079
[2-(4-fluorophenyl)cyclopropyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51295547
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110629306
(2-hydroxycyclopentyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 110013764
(2-pyridin-4-ylcyclopropyl)-pyrrolidin-1-ylmethanone
CID 174960082
[2-(4-chlorophenyl)cyclopropyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327388
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
N-[(1S,3S,4S)-3-(4-fluorophenyl)-4-(pyrrolidine-1-carbonyl)cyclopentyl]pyridine-4-carboxamide
CID 146120407
[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-[(1R,2R)-2-thiophen-3-ylcyclopropyl]methanone
CID 138030684
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 94532765) is [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C([C@H]1C[C@H]1c1ccc(F)cc1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is TVBLRRCJOGJSSF-OALUTQOASA-N. The full InChI is InChI=1S/C20H22FN3O/c21-17-3-1-16(2-4-17)18-13-19(18)20(25)24-11-9-23(10-12-24)14-15-5-7-22-8-6-15/h1-8,18-19H,9-14H2/t18-,19-/m0/s1.
What are the key properties of [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 339.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 94532765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).