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

C18H20ClF2N3O2 — CID 166045468

IUPAC(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC=C1CC(C(NC(=O)N2CCNC(=O)[C@H]2C)c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C18H20ClF2N3O2/c1-9-7-11(8-9)16(12-3-4-13(20)14(19)15(12)21)23-18(26)24-6-5-22-17(25)10(24)2/h3-4,10-11,16H,1,5-8H2,2H3,(H,22,25)(H,23,26)/t10-,16?/m1/s1
InChIKeyNCBMQBUBXVGHIM-HQNRFAHOSA-N
MW383.83 g/mol
LogP3.16
Rot. Bonds3

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

(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166045468) has the molecular formula C18H20ClF2N3O2 and a molecular weight of 383.83 g/mol. Its IUPAC name is (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166045468
Molecular FormulaC18H20ClF2N3O2
Molecular Weight383.83 g/mol
Exact Mass383.12
IUPAC Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC=C1CC(C(NC(=O)N2CCNC(=O)[C@H]2C)c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C18H20ClF2N3O2/c1-9-7-11(8-9)16(12-3-4-13(20)14(19)15(12)21)23-18(26)24-6-5-22-17(25)10(24)2/h3-4,10-11,16H,1,5-8H2,2H3,(H,22,25)(H,23,26)/t10-,16?/m1/s1
InChIKeyNCBMQBUBXVGHIM-HQNRFAHOSA-N
XLogP3.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045454
(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175819518
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110822
(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110892
N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173901
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110801
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110743
(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166115021
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 171573654
(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110965
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167192191
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045378

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166045468) is (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C=C1CC(C(NC(=O)N2CCNC(=O)[C@H]2C)c2ccc(F)c(Cl)c2F)C1.
What is the InChIKey of (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is NCBMQBUBXVGHIM-HQNRFAHOSA-N. The full InChI is InChI=1S/C18H20ClF2N3O2/c1-9-7-11(8-9)16(12-3-4-13(20)14(19)15(12)21)23-18(26)24-6-5-22-17(25)10(24)2/h3-4,10-11,16H,1,5-8H2,2H3,(H,22,25)(H,23,26)/t10-,16?/m1/s1.
What are the key properties of (2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 383.83 g/mol, XLogP of 3.16, 3 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-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166045468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).