N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide

C16H18F3N5O3S — CID 87310868

IUPACN-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1C/S(=C\c2ccnc(N3CCC(CNC(=O)C(F)(F)F)CC3)n2)C(=O)N1
InChIInChI=1S/C16H18F3N5O3S/c17-16(18,19)13(26)21-7-10-2-5-24(6-3-10)14-20-4-1-11(22-14)8-28-9-12(25)23-15(28)27/h1,4,8,10H,2-3,5-7,9H2,(H,21,26)(H,23,25,27)
InChIKeyVDKASMVEEQAZNM-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.04
Rot. Bonds4

About N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 87310868) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID87310868
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC NameN-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1C/S(=C\c2ccnc(N3CCC(CNC(=O)C(F)(F)F)CC3)n2)C(=O)N1
InChIInChI=1S/C16H18F3N5O3S/c17-16(18,19)13(26)21-7-10-2-5-24(6-3-10)14-20-4-1-11(22-14)8-28-9-12(25)23-15(28)27/h1,4,8,10H,2-3,5-7,9H2,(H,21,26)(H,23,25,27)
InChIKeyVDKASMVEEQAZNM-UHFFFAOYSA-N
XLogP1.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 87310868) is N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide is O=C1C/S(=C\c2ccnc(N3CCC(CNC(=O)C(F)(F)F)CC3)n2)C(=O)N1.
What is the InChIKey of N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is VDKASMVEEQAZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3S/c17-16(18,19)13(26)21-7-10-2-5-24(6-3-10)14-20-4-1-11(22-14)8-28-9-12(25)23-15(28)27/h1,4,8,10H,2-3,5-7,9H2,(H,21,26)(H,23,25,27).
What are the key properties of N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 417.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-1-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87310868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).