3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide

C19H20F3N3O3S — CID 25057648

IUPAC3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O3S/c20-14-8-16(22)15(21)6-12(14)5-13(23)7-17(26)25-2-4-29-19(25)18(27)24-9-11-1-3-28-10-11/h1,3,6,8,10,13,19H,2,4-5,7,9,23H2,(H,24,27)/t13-,19?/m1/s1
InChIKeyWNARSKYZQJFIEA-BSOCMFCZSA-N
MW427.45 g/mol
LogP2.17
Rot. Bonds7

About 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide (PubChem CID 25057648) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide
PubChem CID25057648
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O3S/c20-14-8-16(22)15(21)6-12(14)5-13(23)7-17(26)25-2-4-29-19(25)18(27)24-9-11-1-3-28-10-11/h1,3,6,8,10,13,19H,2,4-5,7,9,23H2,(H,24,27)/t13-,19?/m1/s1
InChIKeyWNARSKYZQJFIEA-BSOCMFCZSA-N
XLogP2.17
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.17
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 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide?
The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide (CID 25057648) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide is N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide?
The InChIKey is WNARSKYZQJFIEA-BSOCMFCZSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-14-8-16(22)15(21)6-12(14)5-13(23)7-17(26)25-2-4-29-19(25)18(27)24-9-11-1-3-28-10-11/h1,3,6,8,10,13,19H,2,4-5,7,9,23H2,(H,24,27)/t13-,19?/m1/s1.
What are the key properties of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide?
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 25057648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).