1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid

C20H24F3N3O4S — CID 25056359

IUPAC1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCSC1C(=O)N1CCC(C(=O)O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H24F3N3O4S/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-17(27)26-5-6-31-19(26)18(28)25-3-1-11(2-4-25)20(29)30/h8,10-11,13,19H,1-7,9,24H2,(H,29,30)/t13-,19?/m1/s1
InChIKeyOFYPGMVLIRMOKY-BSOCMFCZSA-N
MW459.49 g/mol
LogP1.59
Rot. Bonds6

About 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid

1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 25056359) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID25056359
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCSC1C(=O)N1CCC(C(=O)O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H24F3N3O4S/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-17(27)26-5-6-31-19(26)18(28)25-3-1-11(2-4-25)20(29)30/h8,10-11,13,19H,1-7,9,24H2,(H,29,30)/t13-,19?/m1/s1
InChIKeyOFYPGMVLIRMOKY-BSOCMFCZSA-N
XLogP1.59
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid (CID 25056359) is 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid is N[C@@H](CC(=O)N1CCSC1C(=O)N1CCC(C(=O)O)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is OFYPGMVLIRMOKY-BSOCMFCZSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-17(27)26-5-6-31-19(26)18(28)25-3-1-11(2-4-25)20(29)30/h8,10-11,13,19H,1-7,9,24H2,(H,29,30)/t13-,19?/m1/s1.
What are the key properties of 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid?
1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 459.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25056359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).