(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C17H24F3N3O — CID 44571851

IUPAC(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C17H24F3N3O/c1-2-22-4-3-5-23(7-6-22)17(24)10-13(21)8-12-9-15(19)16(20)11-14(12)18/h9,11,13H,2-8,10,21H2,1H3/t13-/m1/s1
InChIKeyYRMKYPWZCXCYAS-CYBMUJFWSA-N
MW343.39 g/mol
LogP1.92
Rot. Bonds5

About (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 44571851) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID44571851
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C17H24F3N3O/c1-2-22-4-3-5-23(7-6-22)17(24)10-13(21)8-12-9-15(19)16(20)11-14(12)18/h9,11,13H,2-8,10,21H2,1H3/t13-/m1/s1
InChIKeyYRMKYPWZCXCYAS-CYBMUJFWSA-N
XLogP1.92
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
(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
4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride
CID 44571897
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571734
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-3-yl]ethanesulfonamide
CID 91544696
(3R)-3-amino-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 155955430
2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 133082039
(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 44571851) is (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is CCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is YRMKYPWZCXCYAS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-2-22-4-3-5-23(7-6-22)17(24)10-13(21)8-12-9-15(19)16(20)11-14(12)18/h9,11,13H,2-8,10,21H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 343.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 44571851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).