(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H20ClF4N3O2 — CID 166045454

IUPAC(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1F)C1CC(C(F)F)C1
InChIInChI=1S/C18H20ClF4N3O2/c1-8-17(27)24-4-5-26(8)18(28)25-15(9-6-10(7-9)16(22)23)11-2-3-12(20)13(19)14(11)21/h2-3,8-10,15-16H,4-7H2,1H3,(H,24,27)(H,25,28)/t8-,9?,10?,15?/m1/s1
InChIKeyYACQLPOZYSDRFQ-DGWTXQKHSA-N
MW421.82 g/mol
LogP3.48
Rot. Bonds4

About (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166045454) has the molecular formula C18H20ClF4N3O2 and a molecular weight of 421.82 g/mol. Its IUPAC name is (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166045454
Molecular FormulaC18H20ClF4N3O2
Molecular Weight421.82 g/mol
Exact Mass421.12
IUPAC Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1F)C1CC(C(F)F)C1
InChIInChI=1S/C18H20ClF4N3O2/c1-8-17(27)24-4-5-26(8)18(28)25-15(9-6-10(7-9)16(22)23)11-2-3-12(20)13(19)14(11)21/h2-3,8-10,15-16H,4-7H2,1H3,(H,24,27)(H,25,28)/t8-,9?,10?,15?/m1/s1
InChIKeyYACQLPOZYSDRFQ-DGWTXQKHSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166045454) is (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1F)C1CC(C(F)F)C1.
What is the InChIKey of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is YACQLPOZYSDRFQ-DGWTXQKHSA-N. The full InChI is InChI=1S/C18H20ClF4N3O2/c1-8-17(27)24-4-5-26(8)18(28)25-15(9-6-10(7-9)16(22)23)11-2-3-12(20)13(19)14(11)21/h2-3,8-10,15-16H,4-7H2,1H3,(H,24,27)(H,25,28)/t8-,9?,10?,15?/m1/s1.
What are the key properties of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 421.82 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166045454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).