(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H16ClF5N4O3S — CID 166110816

IUPAC(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1cnc(OCC(F)(F)F)s1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H16ClF5N4O3S/c1-8-15(29)25-4-5-28(8)16(30)27-14(9-2-3-10(20)12(19)13(9)21)11-6-26-17(32-11)31-7-18(22,23)24/h2-3,6,8,14H,4-5,7H2,1H3,(H,25,29)(H,27,30)/t8-,14+/m1/s1
InChIKeyPKQDSXFJUURARK-CLAHSXSESA-N
MW498.86 g/mol
LogP3.64
Rot. Bonds5

About (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110816) has the molecular formula C18H16ClF5N4O3S and a molecular weight of 498.86 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110816
Molecular FormulaC18H16ClF5N4O3S
Molecular Weight498.86 g/mol
Exact Mass498.06
IUPAC Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1cnc(OCC(F)(F)F)s1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H16ClF5N4O3S/c1-8-15(29)25-4-5-28(8)16(30)27-14(9-2-3-10(20)12(19)13(9)21)11-6-26-17(32-11)31-7-18(22,23)24/h2-3,6,8,14H,4-5,7H2,1H3,(H,25,29)(H,27,30)/t8-,14+/m1/s1
InChIKeyPKQDSXFJUURARK-CLAHSXSESA-N
XLogP3.64
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.86
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110816) is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1cnc(OCC(F)(F)F)s1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is PKQDSXFJUURARK-CLAHSXSESA-N. The full InChI is InChI=1S/C18H16ClF5N4O3S/c1-8-15(29)25-4-5-28(8)16(30)27-14(9-2-3-10(20)12(19)13(9)21)11-6-26-17(32-11)31-7-18(22,23)24/h2-3,6,8,14H,4-5,7H2,1H3,(H,25,29)(H,27,30)/t8-,14+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 498.86 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).