2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H20ClF4N3O3 — CID 166045479

IUPAC2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1([C@H](c2ccc(F)c(Cl)c2F)C2CC(OC(F)F)C2)C(=O)NCCN1C(N)=O
InChIInChI=1S/C18H20ClF4N3O3/c1-18(15(27)25-4-5-26(18)17(24)28)12(8-6-9(7-8)29-16(22)23)10-2-3-11(20)13(19)14(10)21/h2-3,8-9,12,16H,4-7H2,1H3,(H2,24,28)(H,25,27)/t8?,9?,12-,18?/m0/s1
InChIKeyUCZYRCVKWKYERV-MOFJHHPOSA-N
MW437.82 g/mol
LogP2.99
Rot. Bonds5

About 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166045479) has the molecular formula C18H20ClF4N3O3 and a molecular weight of 437.82 g/mol. Its IUPAC name is 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166045479
Molecular FormulaC18H20ClF4N3O3
Molecular Weight437.82 g/mol
Exact Mass437.11
IUPAC Name2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1([C@H](c2ccc(F)c(Cl)c2F)C2CC(OC(F)F)C2)C(=O)NCCN1C(N)=O
InChIInChI=1S/C18H20ClF4N3O3/c1-18(15(27)25-4-5-26(18)17(24)28)12(8-6-9(7-8)29-16(22)23)10-2-3-11(20)13(19)14(10)21/h2-3,8-9,12,16H,4-7H2,1H3,(H2,24,28)(H,25,27)/t8?,9?,12-,18?/m0/s1
InChIKeyUCZYRCVKWKYERV-MOFJHHPOSA-N
XLogP2.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.82
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045409
2-[(R)-(4-chlorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045456
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045454
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045378
(3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 167436500
(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045468
methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
(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
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 77000536
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110822
1-[(R)-(3-chloro-2,4-difluorophenyl)-[(2R,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162509795
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166045479) is 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is CC1([C@H](c2ccc(F)c(Cl)c2F)C2CC(OC(F)F)C2)C(=O)NCCN1C(N)=O.
What is the InChIKey of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is UCZYRCVKWKYERV-MOFJHHPOSA-N. The full InChI is InChI=1S/C18H20ClF4N3O3/c1-18(15(27)25-4-5-26(18)17(24)28)12(8-6-9(7-8)29-16(22)23)10-2-3-11(20)13(19)14(10)21/h2-3,8-9,12,16H,4-7H2,1H3,(H2,24,28)(H,25,27)/t8?,9?,12-,18?/m0/s1.
What are the key properties of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 437.82 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(3-chloro-2,4-difluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166045479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).