N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide

C18H24F3N3O3S — CID 45273404

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O3S/c19-15-9-17(21)16(20)7-11(15)6-12(22)8-18(25)24-5-1-2-13(24)10-23-28(26,27)14-3-4-14/h7,9,12-14,23H,1-6,8,10,22H2/t12-,13+/m1/s1
InChIKeyLSTBCAMTBZQTCR-OLZOCXBDSA-N
MW419.47 g/mol
LogP1.44
Rot. Bonds8

About N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide (PubChem CID 45273404) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide
PubChem CID45273404
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O3S/c19-15-9-17(21)16(20)7-11(15)6-12(22)8-18(25)24-5-1-2-13(24)10-23-28(26,27)14-3-4-14/h7,9,12-14,23H,1-6,8,10,22H2/t12-,13+/m1/s1
InChIKeyLSTBCAMTBZQTCR-OLZOCXBDSA-N
XLogP1.44
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.44
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-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide (CID 45273404) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide?
The InChIKey is LSTBCAMTBZQTCR-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c19-15-9-17(21)16(20)7-11(15)6-12(22)8-18(25)24-5-1-2-13(24)10-23-28(26,27)14-3-4-14/h7,9,12-14,23H,1-6,8,10,22H2/t12-,13+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide has a molecular weight of 419.47 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 45273404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).