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

C16H19F6N3O3S — CID 45269275

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F6N3O3S/c17-12-7-14(19)13(18)5-9(12)4-10(23)6-15(26)25-3-1-2-11(25)8-24-29(27,28)16(20,21)22/h5,7,10-11,24H,1-4,6,8,23H2/t10-,11+/m1/s1
InChIKeyGGUFZJIZPROIJW-MNOVXSKESA-N
MW447.40 g/mol
LogP1.79
Rot. Bonds7

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

N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 45269275) has the molecular formula C16H19F6N3O3S and a molecular weight of 447.40 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID45269275
Molecular FormulaC16H19F6N3O3S
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F6N3O3S/c17-12-7-14(19)13(18)5-9(12)4-10(23)6-15(26)25-3-1-2-11(25)8-24-29(27,28)16(20,21)22/h5,7,10-11,24H,1-4,6,8,23H2/t10-,11+/m1/s1
InChIKeyGGUFZJIZPROIJW-MNOVXSKESA-N
XLogP1.79
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 51.79
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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Related Compounds

(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 11475797
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 10024590
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647121
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one
CID 23647131
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)benzenesulfonamide
CID 11362130
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanecarboxamide
CID 44250174
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluoro-2-methylpropanamide
CID 45101722
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2,2,2-trifluoroethanesulfonamide
CID 45269276
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzenesulfonamide
CID 45269976
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluorobenzenesulfonamide
CID 45270806

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]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 45269275) is N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)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]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GGUFZJIZPROIJW-MNOVXSKESA-N. The full InChI is InChI=1S/C16H19F6N3O3S/c17-12-7-14(19)13(18)5-9(12)4-10(23)6-15(26)25-3-1-2-11(25)8-24-29(27,28)16(20,21)22/h5,7,10-11,24H,1-4,6,8,23H2/t10-,11+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 447.40 g/mol, XLogP of 1.79, 7 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]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 45269275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).