(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one

C14H17ClFN3O2 — CID 119307814

IUPAC(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H17ClFN3O2/c1-9(17)13(20)18-4-6-19(7-5-18)14(21)11-3-2-10(16)8-12(11)15/h2-3,8-9H,4-7,17H2,1H3/t9-/m0/s1
InChIKeyPWVQBYHFBUBMCI-VIFPVBQESA-N
MW313.76 g/mol
LogP1.11
Rot. Bonds2

About (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 119307814) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID119307814
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H17ClFN3O2/c1-9(17)13(20)18-4-6-19(7-5-18)14(21)11-3-2-10(16)8-12(11)15/h2-3,8-9H,4-7,17H2,1H3/t9-/m0/s1
InChIKeyPWVQBYHFBUBMCI-VIFPVBQESA-N
XLogP1.11
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113
(2R)-2-amino-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120873636
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120790448
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 47088374
[2-(1-aminoethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 86780110
1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51129279
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one (CID 119307814) is (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is PWVQBYHFBUBMCI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-9(17)13(20)18-4-6-19(7-5-18)14(21)11-3-2-10(16)8-12(11)15/h2-3,8-9H,4-7,17H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 313.76 g/mol, XLogP of 1.11, 2 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-4-fluorobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119307814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).