3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C19H17ClF4N4O2 — CID 146425968

IUPAC3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCC1(CN)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF4N4O2/c1-18(10-25)17(30)27(16-14(21)6-13(20)7-26-16)9-15(29)28(18)8-11-2-4-12(5-3-11)19(22,23)24/h2-7H,8-10,25H2,1H3
InChIKeyYCZDLCGZXPIDRU-UHFFFAOYSA-N
MW444.82 g/mol
LogP2.99
Rot. Bonds4

About 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146425968) has the molecular formula C19H17ClF4N4O2 and a molecular weight of 444.82 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146425968
Molecular FormulaC19H17ClF4N4O2
Molecular Weight444.82 g/mol
Exact Mass444.10
IUPAC Name3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCC1(CN)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF4N4O2/c1-18(10-25)17(30)27(16-14(21)6-13(20)7-26-16)9-15(29)28(18)8-11-2-4-12(5-3-11)19(22,23)24/h2-7H,8-10,25H2,1H3
InChIKeyYCZDLCGZXPIDRU-UHFFFAOYSA-N
XLogP2.99
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 52.99
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-[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
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
N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 2999184
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3236086
1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-methyl-2H-pyrrole-5-carboxamide
CID 5459698

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146425968) is 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is CC1(CN)C(=O)N(c2ncc(Cl)cc2F)CC(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is YCZDLCGZXPIDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N4O2/c1-18(10-25)17(30)27(16-14(21)6-13(20)7-26-16)9-15(29)28(18)8-11-2-4-12(5-3-11)19(22,23)24/h2-7H,8-10,25H2,1H3.
What are the key properties of 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 444.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146425968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).