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

C17H24Cl2FN3O2 — CID 119756666

IUPAC(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.Cl
InChIInChI=1S/C17H23ClFN3O2.ClH/c1-11(2)10-14(20)16(23)21-6-8-22(9-7-21)17(24)15-12(18)4-3-5-13(15)19;/h3-5,11,14H,6-10,20H2,1-2H3;1H/t14-;/m0./s1
InChIKeyCIHYAPFNHZFZAB-UQKRIMTDSA-N
MW392.30 g/mol
LogP2.56
Rot. Bonds4

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

(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (PubChem CID 119756666) has the molecular formula C17H24Cl2FN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
PubChem CID119756666
Molecular FormulaC17H24Cl2FN3O2
Molecular Weight392.30 g/mol
Exact Mass391.12
IUPAC Name(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.Cl
InChIInChI=1S/C17H23ClFN3O2.ClH/c1-11(2)10-14(20)16(23)21-6-8-22(9-7-21)17(24)15-12(18)4-3-5-13(15)19;/h3-5,11,14H,6-10,20H2,1-2H3;1H/t14-;/m0./s1
InChIKeyCIHYAPFNHZFZAB-UQKRIMTDSA-N
XLogP2.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119307923
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119743462
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
1-(2-chloro-6-fluorobenzoyl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 113002767
prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570283
butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570281
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride (CID 119756666) is (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride is CC(C)C[C@H](N)C(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The InChIKey is CIHYAPFNHZFZAB-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H23ClFN3O2.ClH/c1-11(2)10-14(20)16(23)21-6-8-22(9-7-21)17(24)15-12(18)4-3-5-13(15)19;/h3-5,11,14H,6-10,20H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride has a molecular weight of 392.30 g/mol, XLogP of 2.56, 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]-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119756666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).