(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C19H20F7N3O2 — CID 166045493

IUPAC(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(C(F)(F)F)c1)C1CC(C(F)(F)F)C1
InChIInChI=1S/C19H20F7N3O2/c1-9-16(30)27-4-5-29(9)17(31)28-15(11-6-12(7-11)18(21,22)23)10-2-3-14(20)13(8-10)19(24,25)26/h2-3,8-9,11-12,15H,4-7H2,1H3,(H,27,30)(H,28,31)/t9-,11?,12?,15?/m1/s1
InChIKeyLQFOXNKOXIWWQQ-WEKLGNRTSA-N
MW455.37 g/mol
LogP4.00
Rot. Bonds3

About (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166045493) has the molecular formula C19H20F7N3O2 and a molecular weight of 455.37 g/mol. Its IUPAC name is (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166045493
Molecular FormulaC19H20F7N3O2
Molecular Weight455.37 g/mol
Exact Mass455.14
IUPAC Name(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(C(F)(F)F)c1)C1CC(C(F)(F)F)C1
InChIInChI=1S/C19H20F7N3O2/c1-9-16(30)27-4-5-29(9)17(31)28-15(11-6-12(7-11)18(21,22)23)10-2-3-14(20)13(8-10)19(24,25)26/h2-3,8-9,11-12,15H,4-7H2,1H3,(H,27,30)(H,28,31)/t9-,11?,12?,15?/m1/s1
InChIKeyLQFOXNKOXIWWQQ-WEKLGNRTSA-N
XLogP4.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(S)-(3-chloro-2-fluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166115021
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045378
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167192191
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175543819
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045454
(2R)-N-[1-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)cyclobutyl]ethyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045433
(2R)-N-[(3,4-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-N,2-dimethyl-3-oxopiperazine-1-carboxamide
CID 167192172
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110780
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)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045468
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173896

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166045493) is (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)NC(c1ccc(F)c(C(F)(F)F)c1)C1CC(C(F)(F)F)C1.
What is the InChIKey of (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is LQFOXNKOXIWWQQ-WEKLGNRTSA-N. The full InChI is InChI=1S/C19H20F7N3O2/c1-9-16(30)27-4-5-29(9)17(31)28-15(11-6-12(7-11)18(21,22)23)10-2-3-14(20)13(8-10)19(24,25)26/h2-3,8-9,11-12,15H,4-7H2,1H3,(H,27,30)(H,28,31)/t9-,11?,12?,15?/m1/s1.
What are the key properties of (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166045493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).