(3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C24H23F3N4O2 — CID 70686723

IUPAC(3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H23F3N4O2/c25-18-14-20(27)19(26)12-16(18)11-17(28)13-23(32)30-7-9-31(10-8-30)24(33)22-6-5-15-3-1-2-4-21(15)29-22/h1-6,12,14,17H,7-11,13,28H2/t17-/m1/s1
InChIKeyDBNLZKRVUWELBR-QGZVFWFLSA-N
MW456.47 g/mol
LogP2.90
Rot. Bonds5

About (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70686723) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70686723
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name(3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H23F3N4O2/c25-18-14-20(27)19(26)12-16(18)11-17(28)13-23(32)30-7-9-31(10-8-30)24(33)22-6-5-15-3-1-2-4-21(15)29-22/h1-6,12,14,17H,7-11,13,28H2/t17-/m1/s1
InChIKeyDBNLZKRVUWELBR-QGZVFWFLSA-N
XLogP2.90
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(Dimethylamino)ethyl)acridine-4-carboxamide
CID 107805
SB 222200
CID 6604009
Cabamiquine
CID 71748268
9-amino-N-(3-(dimethylamino)propyl)acridine-4-carboxamide
CID 150238
Gsk 172981
CID 25195091
(s)-n-(1-Phenylpropyl)-2-phenylquinoline-4-carboxamide
CID 1760285
Ezm-0414
CID 146395245
SB 414240
CID 9806459
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 2849628
5-(3-Methyl-1-triazeno)imidazole-4-carboxamide
CID 44570859
N-(2-Chloroethyl)-2-quinolinecarboxamide
CID 2305179
N-((4-dimethylamino)butyl)-9-aminoacridine-4-carboxamide
CID 124660

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70686723) is (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is DBNLZKRVUWELBR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-18-14-20(27)19(26)12-16(18)11-17(28)13-23(32)30-7-9-31(10-8-30)24(33)22-6-5-15-3-1-2-4-21(15)29-22/h1-6,12,14,17H,7-11,13,28H2/t17-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 456.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(quinoline-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70686723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).