(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H20ClF4N3O2 — CID 166115021

IUPAC(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1cccc(Cl)c1F)C1CC(C(F)(F)F)C1
InChIInChI=1S/C18H20ClF4N3O2/c1-9-16(27)24-5-6-26(9)17(28)25-15(10-7-11(8-10)18(21,22)23)12-3-2-4-13(19)14(12)20/h2-4,9-11,15H,5-8H2,1H3,(H,24,27)(H,25,28)/t9-,10?,11?,15+/m1/s1
InChIKeyMXSAVFASZRFXPH-QQDVIXKTSA-N
MW421.82 g/mol
LogP3.64
Rot. Bonds3

About (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166115021) has the molecular formula C18H20ClF4N3O2 and a molecular weight of 421.82 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166115021
Molecular FormulaC18H20ClF4N3O2
Molecular Weight421.82 g/mol
Exact Mass421.12
IUPAC Name(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1cccc(Cl)c1F)C1CC(C(F)(F)F)C1
InChIInChI=1S/C18H20ClF4N3O2/c1-9-16(27)24-5-6-26(9)17(28)25-15(10-7-11(8-10)18(21,22)23)12-3-2-4-13(19)14(12)20/h2-4,9-11,15H,5-8H2,1H3,(H,24,27)(H,25,28)/t9-,10?,11?,15+/m1/s1
InChIKeyMXSAVFASZRFXPH-QQDVIXKTSA-N
XLogP3.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166115021) is (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1cccc(Cl)c1F)C1CC(C(F)(F)F)C1.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is MXSAVFASZRFXPH-QQDVIXKTSA-N. The full InChI is InChI=1S/C18H20ClF4N3O2/c1-9-16(27)24-5-6-26(9)17(28)25-15(10-7-11(8-10)18(21,22)23)12-3-2-4-13(19)14(12)20/h2-4,9-11,15H,5-8H2,1H3,(H,24,27)(H,25,28)/t9-,10?,11?,15+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 421.82 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166115021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).