(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride

C20H22Cl2FN3O2 — CID 119307923

IUPAC(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H21ClFN3O2.ClH/c21-15-7-4-8-16(22)18(15)20(27)25-11-9-24(10-12-25)19(26)17(23)13-14-5-2-1-3-6-14;/h1-8,17H,9-13,23H2;1H/t17-;/m0./s1
InChIKeyFEBIKOIBUCGSAP-LMOVPXPDSA-N
MW426.32 g/mol
LogP2.76
Rot. Bonds4

About (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 119307923) has the molecular formula C20H22Cl2FN3O2 and a molecular weight of 426.32 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID119307923
Molecular FormulaC20H22Cl2FN3O2
Molecular Weight426.32 g/mol
Exact Mass425.11
IUPAC Name(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H21ClFN3O2.ClH/c21-15-7-4-8-16(22)18(15)20(27)25-11-9-24(10-12-25)19(26)17(23)13-14-5-2-1-3-6-14;/h1-8,17H,9-13,23H2;1H/t17-;/m0./s1
InChIKeyFEBIKOIBUCGSAP-LMOVPXPDSA-N
XLogP2.76
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119756666
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
CID 53249967
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
2-amino-3-phenyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298888
2-amino-1-(2,6-difluorophenyl)-3-phenylpropan-1-one
CID 116552464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 119307923) is (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is FEBIKOIBUCGSAP-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H21ClFN3O2.ClH/c21-15-7-4-8-16(22)18(15)20(27)25-11-9-24(10-12-25)19(26)17(23)13-14-5-2-1-3-6-14;/h1-8,17H,9-13,23H2;1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 426.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119307923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).