(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C20H18ClF5N4O3 — CID 166110948

IUPAC(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1ccc(F)c(OCC(F)(F)F)n1
InChIInChI=1S/C20H18ClF5N4O3/c1-10-17(31)27-6-7-30(10)19(32)29-16(11-2-3-13(22)12(21)8-11)15-5-4-14(23)18(28-15)33-9-20(24,25)26/h2-5,8,10,16H,6-7,9H2,1H3,(H,27,31)(H,29,32)/t10-,16+/m1/s1
InChIKeyFJFCVRRRICZJRX-HWPZZCPQSA-N
MW492.83 g/mol
LogP3.57
Rot. Bonds5

About (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110948) has the molecular formula C20H18ClF5N4O3 and a molecular weight of 492.83 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110948
Molecular FormulaC20H18ClF5N4O3
Molecular Weight492.83 g/mol
Exact Mass492.10
IUPAC Name(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1ccc(F)c(OCC(F)(F)F)n1
InChIInChI=1S/C20H18ClF5N4O3/c1-10-17(31)27-6-7-30(10)19(32)29-16(11-2-3-13(22)12(21)8-11)15-5-4-14(23)18(28-15)33-9-20(24,25)26/h2-5,8,10,16H,6-7,9H2,1H3,(H,27,31)(H,29,32)/t10-,16+/m1/s1
InChIKeyFJFCVRRRICZJRX-HWPZZCPQSA-N
XLogP3.57
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.83
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]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-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110948) is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1ccc(F)c(OCC(F)(F)F)n1.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is FJFCVRRRICZJRX-HWPZZCPQSA-N. The full InChI is InChI=1S/C20H18ClF5N4O3/c1-10-17(31)27-6-7-30(10)19(32)29-16(11-2-3-13(22)12(21)8-11)15-5-4-14(23)18(28-15)33-9-20(24,25)26/h2-5,8,10,16H,6-7,9H2,1H3,(H,27,31)(H,29,32)/t10-,16+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 492.83 g/mol, XLogP of 3.57, 5 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-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).