(3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide

C16H22F3N3O3S — CID 24753745

IUPAC(3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
SMILESCS(=O)(=O)N1CCC(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-26(24,25)22-4-2-12(3-5-22)21-16(23)8-11(20)6-10-7-14(18)15(19)9-13(10)17/h7,9,11-12H,2-6,8,20H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyKIIFGFPQLZPUSX-LLVKDONJSA-N
MW393.43 g/mol
LogP0.90
Rot. Bonds6

About (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 24753745) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID24753745
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name(3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
SMILESCS(=O)(=O)N1CCC(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-26(24,25)22-4-2-12(3-5-22)21-16(23)8-11(20)6-10-7-14(18)15(19)9-13(10)17/h7,9,11-12H,2-6,8,20H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyKIIFGFPQLZPUSX-LLVKDONJSA-N
XLogP0.90
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide (CID 24753745) is (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide is CS(=O)(=O)N1CCC(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is KIIFGFPQLZPUSX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-26(24,25)22-4-2-12(3-5-22)21-16(23)8-11(20)6-10-7-14(18)15(19)9-13(10)17/h7,9,11-12H,2-6,8,20H2,1H3,(H,21,23)/t11-/m1/s1.
What are the key properties of (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 393.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-(1-methylsulfonylpiperidin-4-yl)-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 24753745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).