(3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one

C22H25F2N3O3 — CID 11853787

IUPAC(3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H25F2N3O3/c1-30-20-5-3-2-4-17(20)22(29)27-10-8-26(9-11-27)21(28)14-16(25)12-15-6-7-18(23)19(24)13-15/h2-7,13,16H,8-12,14,25H2,1H3/t16-/m1/s1
InChIKeyYHYNKMFDGTWEES-MRXNPFEDSA-N
MW417.46 g/mol
LogP2.22
Rot. Bonds6

About (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one

(3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 11853787) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID11853787
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H25F2N3O3/c1-30-20-5-3-2-4-17(20)22(29)27-10-8-26(9-11-27)21(28)14-16(25)12-15-6-7-18(23)19(24)13-15/h2-7,13,16H,8-12,14,25H2,1H3/t16-/m1/s1
InChIKeyYHYNKMFDGTWEES-MRXNPFEDSA-N
XLogP2.22
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 11854042
3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 11854046
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
3-(4-fluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 48855688
2-(3-chlorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110818232
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoacetamide
CID 68776678
(4-ethylphenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 32770368
(4-chlorophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 46555244
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride
CID 131724362
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818228
4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567685

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one (CID 11853787) is (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one is COc1ccccc1C(=O)N1CCN(C(=O)C[C@H](N)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is YHYNKMFDGTWEES-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-30-20-5-3-2-4-17(20)22(29)27-10-8-26(9-11-27)21(28)14-16(25)12-15-6-7-18(23)19(24)13-15/h2-7,13,16H,8-12,14,25H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 417.46 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(3,4-difluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 11853787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).