(3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C15H21F3N4O3S — CID 25177616

IUPAC(3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCS(=O)(=O)N1CCNN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C15H21F3N4O3S/c1-26(24,25)21-3-2-20-22(5-4-21)15(23)8-11(19)6-10-7-13(17)14(18)9-12(10)16/h7,9,11,20H,2-6,8,19H2,1H3/t11-/m1/s1
InChIKeyMATHNMMOVUIRPR-LLVKDONJSA-N
MW394.42 g/mol
LogP-0.03
Rot. Bonds5

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

(3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 25177616) has the molecular formula C15H21F3N4O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID25177616
Molecular FormulaC15H21F3N4O3S
Molecular Weight394.42 g/mol
Exact Mass394.13
IUPAC Name(3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCS(=O)(=O)N1CCNN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C15H21F3N4O3S/c1-26(24,25)21-3-2-20-22(5-4-21)15(23)8-11(19)6-10-7-13(17)14(18)9-12(10)16/h7,9,11,20H,2-6,8,19H2,1H3/t11-/m1/s1
InChIKeyMATHNMMOVUIRPR-LLVKDONJSA-N
XLogP-0.03
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid
CID 25177536
(3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25177448
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
CID 91289973
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69256513
(3R)-3-amino-1-[(2S)-2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45487920
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 174627184
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 (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 25177616) is (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is CS(=O)(=O)N1CCNN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is MATHNMMOVUIRPR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21F3N4O3S/c1-26(24,25)21-3-2-20-22(5-4-21)15(23)8-11(19)6-10-7-13(17)14(18)9-12(10)16/h7,9,11,20H,2-6,8,19H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 394.42 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(5-methylsulfonyl-1,2,5-triazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 25177616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).