3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid

C22H22F3N3O4 — CID 11854299

IUPAC3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N3O4/c23-17-12-19(25)18(24)10-15(17)9-16(26)11-20(29)27-4-6-28(7-5-27)21(30)13-2-1-3-14(8-13)22(31)32/h1-3,8,10,12,16H,4-7,9,11,26H2,(H,31,32)/t16-/m1/s1
InChIKeyLJDGJZNBWICGDO-MRXNPFEDSA-N
MW449.43 g/mol
LogP2.05
Rot. Bonds6

About 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid

3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 11854299) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
PubChem CID11854299
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N3O4/c23-17-12-19(25)18(24)10-15(17)9-16(26)11-20(29)27-4-6-28(7-5-27)21(30)13-2-1-3-14(8-13)22(31)32/h1-3,8,10,12,16H,4-7,9,11,26H2,(H,31,32)/t16-/m1/s1
InChIKeyLJDGJZNBWICGDO-MRXNPFEDSA-N
XLogP2.05
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571734
(3R)-3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571689
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039
(3R)-1-[(3aS,6aS)-5-(3-acetylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 54672781
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride
CID 44571897
5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 24859861
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
3-[4-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]piperazine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 11854046

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid (CID 11854299) is 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid is N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is LJDGJZNBWICGDO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c23-17-12-19(25)18(24)10-15(17)9-16(26)11-20(29)27-4-6-28(7-5-27)21(30)13-2-1-3-14(8-13)22(31)32/h1-3,8,10,12,16H,4-7,9,11,26H2,(H,31,32)/t16-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid?
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 449.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 11854299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).