[4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C18H24ClF2N3O2 — CID 120630519

IUPAC[4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CCN1.Cl
InChIInChI=1S/C18H23F2N3O2.ClH/c1-12-10-13(4-5-21-12)17(24)22-6-8-23(9-7-22)18(25)15-3-2-14(19)11-16(15)20;/h2-3,11-13,21H,4-10H2,1H3;1H/t12-,13-;/m0./s1
InChIKeySACJVULSTCEDPV-QNTKWALQSA-N
MW387.86 g/mol
LogP2.06
Rot. Bonds2

About [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120630519) has the molecular formula C18H24ClF2N3O2 and a molecular weight of 387.86 g/mol. Its IUPAC name is [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120630519
Molecular FormulaC18H24ClF2N3O2
Molecular Weight387.86 g/mol
Exact Mass387.15
IUPAC Name[4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CCN1.Cl
InChIInChI=1S/C18H23F2N3O2.ClH/c1-12-10-13(4-5-21-12)17(24)22-6-8-23(9-7-22)18(25)15-3-2-14(19)11-16(15)20;/h2-3,11-13,21H,4-10H2,1H3;1H/t12-,13-;/m0./s1
InChIKeySACJVULSTCEDPV-QNTKWALQSA-N
XLogP2.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,4-difluorobenzoyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119771195
[4-(2,4-difluorobenzoyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119771196
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120620493
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119316403
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55879784
1-(2,4-difluorobenzoyl)-N-(2-methylpiperidin-3-yl)piperidine-4-carboxamide;hydrochloride
CID 120577832
[4-(4-methoxybenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120620656
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120630519) is [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CCN1.Cl.
What is the InChIKey of [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is SACJVULSTCEDPV-QNTKWALQSA-N. The full InChI is InChI=1S/C18H23F2N3O2.ClH/c1-12-10-13(4-5-21-12)17(24)22-6-8-23(9-7-22)18(25)15-3-2-14(19)11-16(15)20;/h2-3,11-13,21H,4-10H2,1H3;1H/t12-,13-;/m0./s1.
What are the key properties of [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 387.86 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorobenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120630519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).