2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one

C24H23F3N4O4 — CID 70688811

IUPAC2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cc(=O)c3cccc(O)c3[nH]2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H23F3N4O4/c25-16-11-18(27)17(26)9-13(16)8-14(28)10-22(34)30-4-6-31(7-5-30)24(35)19-12-21(33)15-2-1-3-20(32)23(15)29-19/h1-3,9,11-12,14,32H,4-8,10,28H2,(H,29,33)/t14-/m1/s1
InChIKeyKTOZHKKTQSOMAC-CQSZACIVSA-N
MW488.47 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one

2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one (PubChem CID 70688811) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one
PubChem CID70688811
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cc(=O)c3cccc(O)c3[nH]2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H23F3N4O4/c25-16-11-18(27)17(26)9-13(16)8-14(28)10-22(34)30-4-6-31(7-5-30)24(35)19-12-21(33)15-2-1-3-20(32)23(15)29-19/h1-3,9,11-12,14,32H,4-8,10,28H2,(H,29,33)/t14-/m1/s1
InChIKeyKTOZHKKTQSOMAC-CQSZACIVSA-N
XLogP1.90
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 2447572
(R)-3-(2-hydroxy-3-(4-methylpiperazine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10225736
(R)-3-(3-(4-acetylpiperazine-1-carbonyl)-2-hydroxyphenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10299249
2-[4-(4-Fluoro-benzyl)-piperidine-1-carbonyl]-6-hydroxy-1H-quinolin-4-one
CID 11509163
6-hydroxy-2-[4-(4-methyl-benzyl)-piperidine-1-carbonyl]-1H-quinolin-4-one
CID 11538083
2-(4-Benzyl-piperidine-1-carbonyl)-6-hydroxy-1H-quinolin-4-one
CID 11653435
8-hydroxy-N-(2-methylphenyl)-4-oxo-1H-quinoline-2-carboxamide
CID 56950525
Puniceloid A
CID 145720953
Puniceloid B
CID 145720954
Puniceloid C
CID 145720955
Puniceloid D
CID 145720956
4-[(4,8-Dihydroxy-quinoline-2-carbonyl)-amino]-4-dipentylcarbamoyl-butyric acid
CID 15692562

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one?
The IUPAC name of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one (CID 70688811) is 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one?
The canonical SMILES for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one is N[C@@H](CC(=O)N1CCN(C(=O)c2cc(=O)c3cccc(O)c3[nH]2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one?
The InChIKey is KTOZHKKTQSOMAC-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-16-11-18(27)17(26)9-13(16)8-14(28)10-22(34)30-4-6-31(7-5-30)24(35)19-12-21(33)15-2-1-3-20(32)23(15)29-19/h1-3,9,11-12,14,32H,4-8,10,28H2,(H,29,33)/t14-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one?
2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one has a molecular weight of 488.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-8-hydroxy-1H-quinolin-4-one is sourced from PubChem (CID 70688811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).