1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid

C15H19F3N4O3 — CID 25177536

IUPAC1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCN(C(=O)O)CCN1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H19F3N4O3/c16-11-8-13(18)12(17)6-9(11)5-10(19)7-14(23)22-4-3-21(15(24)25)2-1-20-22/h6,8,10,20H,1-5,7,19H2,(H,24,25)/t10-/m1/s1
InChIKeyFFSMJQJXEFPIAZ-SNVBAGLBSA-N
MW360.34 g/mol
LogP0.69
Rot. Bonds4

About 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid

1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid (PubChem CID 25177536) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid
PubChem CID25177536
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCN(C(=O)O)CCN1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H19F3N4O3/c16-11-8-13(18)12(17)6-9(11)5-10(19)7-14(23)22-4-3-21(15(24)25)2-1-20-22/h6,8,10,20H,1-5,7,19H2,(H,24,25)/t10-/m1/s1
InChIKeyFFSMJQJXEFPIAZ-SNVBAGLBSA-N
XLogP0.69
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 25177616
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-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride
CID 44571897
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 174627184
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid?
The IUPAC name of 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid (CID 25177536) is 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid is N[C@@H](CC(=O)N1CCN(C(=O)O)CCN1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid?
The InChIKey is FFSMJQJXEFPIAZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c16-11-8-13(18)12(17)6-9(11)5-10(19)7-14(23)22-4-3-21(15(24)25)2-1-20-22/h6,8,10,20H,1-5,7,19H2,(H,24,25)/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid?
1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid has a molecular weight of 360.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid is sourced from PubChem (CID 25177536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).