N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide

C18H26F3N3O3S — CID 91289973

IUPACN-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-11(2)28(26,27)23-14-3-5-24(6-4-14)18(25)9-13(22)7-12-8-16(20)17(21)10-15(12)19/h8,10-11,13-14,23H,3-7,9,22H2,1-2H3
InChIKeyHPXGKADZDGRNFN-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.68
Rot. Bonds7

About N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide

N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide (PubChem CID 91289973) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
PubChem CID91289973
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC NameN-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-11(2)28(26,27)23-14-3-5-24(6-4-14)18(25)9-13(22)7-12-8-16(20)17(21)10-15(12)19/h8,10-11,13-14,23H,3-7,9,22H2,1-2H3
InChIKeyHPXGKADZDGRNFN-UHFFFAOYSA-N
XLogP1.68
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.68
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 N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide (CID 91289973) is N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide?
The InChIKey is HPXGKADZDGRNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-11(2)28(26,27)23-14-3-5-24(6-4-14)18(25)9-13(22)7-12-8-16(20)17(21)10-15(12)19/h8,10-11,13-14,23H,3-7,9,22H2,1-2H3.
What are the key properties of N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide?
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide has a molecular weight of 421.49 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 91289973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).