(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide

C16H23F3N4O3S — CID 97012247

IUPAC(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide
SMILESCC(C)[C@H](C(=O)NCCNc1ccc(C(F)(F)F)cn1)N1CCCS1(=O)=O
InChIInChI=1S/C16H23F3N4O3S/c1-11(2)14(23-8-3-9-27(23,25)26)15(24)21-7-6-20-13-5-4-12(10-22-13)16(17,18)19/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,20,22)(H,21,24)/t14-/m1/s1
InChIKeyPYLGXZUIYSJULD-CQSZACIVSA-N
MW408.45 g/mol
LogP1.69
Rot. Bonds7

About (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide

(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide (PubChem CID 97012247) has the molecular formula C16H23F3N4O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide
PubChem CID97012247
Molecular FormulaC16H23F3N4O3S
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide
SMILESCC(C)[C@H](C(=O)NCCNc1ccc(C(F)(F)F)cn1)N1CCCS1(=O)=O
InChIInChI=1S/C16H23F3N4O3S/c1-11(2)14(23-8-3-9-27(23,25)26)15(24)21-7-6-20-13-5-4-12(10-22-13)16(17,18)19/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,20,22)(H,21,24)/t14-/m1/s1
InChIKeyPYLGXZUIYSJULD-CQSZACIVSA-N
XLogP1.69
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
The IUPAC name of (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide (CID 97012247) is (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide.
What is the SMILES notation for (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
The canonical SMILES for (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide is CC(C)[C@H](C(=O)NCCNc1ccc(C(F)(F)F)cn1)N1CCCS1(=O)=O.
What is the InChIKey of (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
The InChIKey is PYLGXZUIYSJULD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23F3N4O3S/c1-11(2)14(23-8-3-9-27(23,25)26)15(24)21-7-6-20-13-5-4-12(10-22-13)16(17,18)19/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,20,22)(H,21,24)/t14-/m1/s1.
What are the key properties of (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide?
(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide has a molecular weight of 408.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide is sourced from PubChem (CID 97012247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).