(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H21ClF3N3O3 — CID 166045378

IUPAC(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)C1CC(OC(F)F)C1
InChIInChI=1S/C18H21ClF3N3O3/c1-9-16(26)23-4-5-25(9)18(27)24-15(10-2-3-14(20)13(19)8-10)11-6-12(7-11)28-17(21)22/h2-3,8-9,11-12,15,17H,4-7H2,1H3,(H,23,26)(H,24,27)/t9-,11?,12?,15?/m1/s1
InChIKeyDIHFIAACXJUJAY-WEKLGNRTSA-N
MW419.83 g/mol
LogP3.07
Rot. Bonds5

About (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166045378) has the molecular formula C18H21ClF3N3O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166045378
Molecular FormulaC18H21ClF3N3O3
Molecular Weight419.83 g/mol
Exact Mass419.12
IUPAC Name(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)C1CC(OC(F)F)C1
InChIInChI=1S/C18H21ClF3N3O3/c1-9-16(26)23-4-5-25(9)18(27)24-15(10-2-3-14(20)13(19)8-10)11-6-12(7-11)28-17(21)22/h2-3,8-9,11-12,15,17H,4-7H2,1H3,(H,23,26)(H,24,27)/t9-,11?,12?,15?/m1/s1
InChIKeyDIHFIAACXJUJAY-WEKLGNRTSA-N
XLogP3.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175543819
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167192191
(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045493
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110767
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110780
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045454
(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
N-[(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173161
(2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110938
(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166115021
(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045468
(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175525862

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166045378) is (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)C1CC(OC(F)F)C1.
What is the InChIKey of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is DIHFIAACXJUJAY-WEKLGNRTSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3/c1-9-16(26)23-4-5-25(9)18(27)24-15(10-2-3-14(20)13(19)8-10)11-6-12(7-11)28-17(21)22/h2-3,8-9,11-12,15,17H,4-7H2,1H3,(H,23,26)(H,24,27)/t9-,11?,12?,15?/m1/s1.
What are the key properties of (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 419.83 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166045378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).