(3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid

C24H29BrF6N2O4 — CID 169430902

IUPAC(3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid
SMILESCC[C@@H](N)CC(=O)O.CC[C@H](CC(=O)O)Nc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H14F3NO2.C7H4BrF3.C5H11NO2/c1-2-9(7-11(17)18)16-10-5-3-8(4-6-10)12(13,14)15;8-6-3-1-5(2-4-6)7(9,10)11;1-2-4(6)3-5(7)8/h3-6,9,16H,2,7H2,1H3,(H,17,18);1-4H;4H,2-3,6H2,1H3,(H,7,8)/t9-;;4-/m1.1/s1
InChIKeyWEZNHUPEMYCKKW-OCVPEXQPSA-N
MW603.40 g/mol
LogP7.04
Rot. Bonds8

About (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid

(3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 169430902) has the molecular formula C24H29BrF6N2O4 and a molecular weight of 603.40 g/mol. Its IUPAC name is (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid
PubChem CID169430902
Molecular FormulaC24H29BrF6N2O4
Molecular Weight603.40 g/mol
Exact Mass602.12
IUPAC Name(3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid
SMILESCC[C@@H](N)CC(=O)O.CC[C@H](CC(=O)O)Nc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H14F3NO2.C7H4BrF3.C5H11NO2/c1-2-9(7-11(17)18)16-10-5-3-8(4-6-10)12(13,14)15;8-6-3-1-5(2-4-6)7(9,10)11;1-2-4(6)3-5(7)8/h3-6,9,16H,2,7H2,1H3,(H,17,18);1-4H;4H,2-3,6H2,1H3,(H,7,8)/t9-;;4-/m1.1/s1
InChIKeyWEZNHUPEMYCKKW-OCVPEXQPSA-N
XLogP7.04
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.40
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-3-[4-(trifluoromethyl)anilino]pentanimidamide
CID 77025322
2-[4-(trifluoromethyl)anilino]butanamide
CID 55130262
N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline
CID 65030358
2-N-(4-bromophenyl)butane-1,2-diamine
CID 65385757
N-heptan-3-yl-4-(trifluoromethyl)aniline
CID 63947289
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896073
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
3-(4-fluoroanilino)pentanamide
CID 76725039
2-(4-bromoanilino)-3-ethylpentanoic acid
CID 61318709
3,5-diamino-4-[4-(trifluoromethyl)phenyl]heptanedioic acid
CID 170872841
2-(4-bromoanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7492486

Frequently Asked Questions

What is the IUPAC name of (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid (CID 169430902) is (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid is CC[C@@H](N)CC(=O)O.CC[C@H](CC(=O)O)Nc1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is WEZNHUPEMYCKKW-OCVPEXQPSA-N. The full InChI is InChI=1S/C12H14F3NO2.C7H4BrF3.C5H11NO2/c1-2-9(7-11(17)18)16-10-5-3-8(4-6-10)12(13,14)15;8-6-3-1-5(2-4-6)7(9,10)11;1-2-4(6)3-5(7)8/h3-6,9,16H,2,7H2,1H3,(H,17,18);1-4H;4H,2-3,6H2,1H3,(H,7,8)/t9-;;4-/m1.1/s1.
What are the key properties of (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid?
(3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 603.40 g/mol, XLogP of 7.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 169430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).