N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide

C21H19ClF4N4O3 — CID 146426081

IUPACN-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1(C)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF4N4O3/c1-12(31)28-11-20(2)19(33)29(18-16(23)7-15(22)8-27-18)10-17(32)30(20)9-13-3-5-14(6-4-13)21(24,25)26/h3-8H,9-11H2,1-2H3,(H,28,31)
InChIKeyPGGRTPWXJLYGLQ-UHFFFAOYSA-N
MW486.85 g/mol
LogP3.16
Rot. Bonds5

About N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide

N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide (PubChem CID 146426081) has the molecular formula C21H19ClF4N4O3 and a molecular weight of 486.85 g/mol. Its IUPAC name is N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide
PubChem CID146426081
Molecular FormulaC21H19ClF4N4O3
Molecular Weight486.85 g/mol
Exact Mass486.11
IUPAC NameN-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1(C)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF4N4O3/c1-12(31)28-11-20(2)19(33)29(18-16(23)7-15(22)8-27-18)10-17(32)30(20)9-13-3-5-14(6-4-13)21(24,25)26/h3-8H,9-11H2,1-2H3,(H,28,31)
InChIKeyPGGRTPWXJLYGLQ-UHFFFAOYSA-N
XLogP3.16
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
1-(6-(2-Chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)-4-(ethylamino)piperidine-4-carboxamide
CID 44576686
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788942
N-[4-(Trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
CID 21037649
N-(5-chloropyridin-2-yl)-2-[4-[3-chloro-2-(trifluoromethyl)pyridin-4-yl]piperidin-1-yl]-2-oxoacetamide
CID 139295431
N-(trans-4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)cyclohexyl)-2-(dimethylamino)acetamide
CID 66936913
N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-(dimethylamino)acetamide
CID 68405146
1-[4-[[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 70793947
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-methylpropanamide
CID 1478431
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
5-(4-chlorobenzyl)-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2768926

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide (CID 146426081) is N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide is CC(=O)NCC1(C)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
The InChIKey is PGGRTPWXJLYGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O3/c1-12(31)28-11-20(2)19(33)29(18-16(23)7-15(22)8-27-18)10-17(32)30(20)9-13-3-5-14(6-4-13)21(24,25)26/h3-8H,9-11H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide?
N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide has a molecular weight of 486.85 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-3-fluoro-2-pyridinyl)-2-methyl-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]acetamide is sourced from PubChem (CID 146426081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).