3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide

C27H32F3N3O2S — CID 143724111

IUPAC3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide
SMILESC/C=C(/CCNC(=O)C1SCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC)c1ccccc1C
InChIInChI=1S/C27H32F3N3O2S/c1-4-18(21-8-6-5-7-17(21)2)9-10-32-26(35)27-33(11-12-36-27)25(34)15-20(31-3)13-19-14-23(29)24(30)16-22(19)28/h4-8,14,16,20,27,31H,9-13,15H2,1-3H3,(H,32,35)/b18-4-/t20-,27?/m1/s1
InChIKeyPPDGCYPYUCAVGJ-OJHKXDHSSA-N
MW519.63 g/mol
LogP4.44
Rot. Bonds10

About 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide

3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 143724111) has the molecular formula C27H32F3N3O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide
PubChem CID143724111
Molecular FormulaC27H32F3N3O2S
Molecular Weight519.63 g/mol
Exact Mass519.22
IUPAC Name3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide
SMILESC/C=C(/CCNC(=O)C1SCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC)c1ccccc1C
InChIInChI=1S/C27H32F3N3O2S/c1-4-18(21-8-6-5-7-17(21)2)9-10-32-26(35)27-33(11-12-36-27)25(34)15-20(31-3)13-19-14-23(29)24(30)16-22(19)28/h4-8,14,16,20,27,31H,9-13,15H2,1-3H3,(H,32,35)/b18-4-/t20-,27?/m1/s1
InChIKeyPPDGCYPYUCAVGJ-OJHKXDHSSA-N
XLogP4.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.44
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 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide (CID 143724111) is 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide is C/C=C(/CCNC(=O)C1SCCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC)c1ccccc1C.
What is the InChIKey of 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is PPDGCYPYUCAVGJ-OJHKXDHSSA-N. The full InChI is InChI=1S/C27H32F3N3O2S/c1-4-18(21-8-6-5-7-17(21)2)9-10-32-26(35)27-33(11-12-36-27)25(34)15-20(31-3)13-19-14-23(29)24(30)16-22(19)28/h4-8,14,16,20,27,31H,9-13,15H2,1-3H3,(H,32,35)/b18-4-/t20-,27?/m1/s1.
What are the key properties of 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide?
3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(Z)-3-(2-methylphenyl)pent-3-enyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 143724111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).