(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one

C20H20ClF2N3O2 — CID 53249967

IUPAC(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1
InChIKeyNASCAWUSOSJBJH-GOSISDBHSA-N
MW407.85 g/mol
LogP2.47
Rot. Bonds4

About (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 53249967) has the molecular formula C20H20ClF2N3O2 and a molecular weight of 407.85 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID53249967
Molecular FormulaC20H20ClF2N3O2
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESN[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1
InChIKeyNASCAWUSOSJBJH-GOSISDBHSA-N
XLogP2.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
CID 168922748
(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119307923
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
2-amino-1-[4-[5-chloro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 87726181
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
2-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119316419
(2-chloro-5-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 71822560
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one (CID 53249967) is (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one is N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is NASCAWUSOSJBJH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 407.85 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53249967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).