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

C18H15ClF5N5O2 — CID 166110795

IUPAC(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H15ClF5N5O2/c1-8-15(30)25-4-5-29(8)17(31)28-14(10-2-3-11(20)12(19)13(10)21)9-6-26-16(27-7-9)18(22,23)24/h2-3,6-8,14H,4-5H2,1H3,(H,25,30)(H,28,31)/t8-,14+/m1/s1
InChIKeyPXELAHHPUZEIOJ-CLAHSXSESA-N
MW463.79 g/mol
LogP3.05
Rot. Bonds3

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

(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110795) has the molecular formula C18H15ClF5N5O2 and a molecular weight of 463.79 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110795
Molecular FormulaC18H15ClF5N5O2
Molecular Weight463.79 g/mol
Exact Mass463.08
IUPAC Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H15ClF5N5O2/c1-8-15(30)25-4-5-29(8)17(31)28-14(10-2-3-11(20)12(19)13(10)21)9-6-26-16(27-7-9)18(22,23)24/h2-3,6-8,14H,4-5H2,1H3,(H,25,30)(H,28,31)/t8-,14+/m1/s1
InChIKeyPXELAHHPUZEIOJ-CLAHSXSESA-N
XLogP3.05
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.79
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110795) is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)nc1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is PXELAHHPUZEIOJ-CLAHSXSESA-N. The full InChI is InChI=1S/C18H15ClF5N5O2/c1-8-15(30)25-4-5-29(8)17(31)28-14(10-2-3-11(20)12(19)13(10)21)9-6-26-16(27-7-9)18(22,23)24/h2-3,6-8,14H,4-5H2,1H3,(H,25,30)(H,28,31)/t8-,14+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 463.79 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).