N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C20H25ClF4N4O2 — CID 167192191

IUPACN-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C20H25ClF4N4O2/c1-12-18(30)26-6-9-29(12)19(31)27-17(14-2-3-16(22)15(21)10-14)13-4-7-28(8-5-13)11-20(23,24)25/h2-3,10,12-13,17H,4-9,11H2,1H3,(H,26,30)(H,27,31)
InChIKeyPKIAPMLLZQOVGO-UHFFFAOYSA-N
MW464.89 g/mol
LogP3.32
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 167192191) has the molecular formula C20H25ClF4N4O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID167192191
Molecular FormulaC20H25ClF4N4O2
Molecular Weight464.89 g/mol
Exact Mass464.16
IUPAC NameN-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C20H25ClF4N4O2/c1-12-18(30)26-6-9-29(12)19(31)27-17(14-2-3-16(22)15(21)10-14)13-4-7-28(8-5-13)11-20(23,24)25/h2-3,10,12-13,17H,4-9,11H2,1H3,(H,26,30)(H,27,31)
InChIKeyPKIAPMLLZQOVGO-UHFFFAOYSA-N
XLogP3.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.32
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
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045378
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110780
(2R)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045493
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)-(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110948
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173896
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110767
(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-[(3-chloro-2,4-difluorophenyl)-[3-(difluoromethyl)cyclobutyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045454
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110743

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 167192191) is N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is CC1C(=O)NCCN1C(=O)NC(c1ccc(F)c(Cl)c1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is PKIAPMLLZQOVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF4N4O2/c1-12-18(30)26-6-9-29(12)19(31)27-17(14-2-3-16(22)15(21)10-14)13-4-7-28(8-5-13)11-20(23,24)25/h2-3,10,12-13,17H,4-9,11H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 464.89 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 167192191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).