[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid

C21H20F8N3O2- — CID 158867993

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid
SMILESC[N-]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)N1CCNCC1c1ccc(F)cc1F
InChIInChI=1S/C11H12F2N2O2.C10H8F6N/c12-7-1-2-8(9(13)5-7)10-6-14-3-4-15(10)11(16)17;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h1-2,5,10,14H,3-4,6H2,(H,16,17);2-4H,5H2,1H3/q;-1
InChIKeyJBMJLYIMHJHUDD-UHFFFAOYSA-N
MW498.39 g/mol
LogP5.82
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid

[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid (PubChem CID 158867993) has the molecular formula C21H20F8N3O2- and a molecular weight of 498.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid
PubChem CID158867993
Molecular FormulaC21H20F8N3O2-
Molecular Weight498.39 g/mol
Exact Mass498.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid
SMILESC[N-]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)N1CCNCC1c1ccc(F)cc1F
InChIInChI=1S/C11H12F2N2O2.C10H8F6N/c12-7-1-2-8(9(13)5-7)10-6-14-3-4-15(10)11(16)17;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h1-2,5,10,14H,3-4,6H2,(H,16,17);2-4H,5H2,1H3/q;-1
InChIKeyJBMJLYIMHJHUDD-UHFFFAOYSA-N
XLogP5.82
TPSA66.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.39
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
2-(4-amino-2-fluorophenyl)piperazine-1-carboxylic acid
CID 157205179
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 159699429
(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
CID 87612371
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
1-[2-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 110257792
(4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide
CID 10196686
(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-2-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylic acid
CID 87318113
2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 66732508
2-(3-fluorophenyl)-1-[(2R)-2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129465770
(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 91186514
(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
CID 139997829

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid (CID 158867993) is [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid is C[N-]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)N1CCNCC1c1ccc(F)cc1F.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is JBMJLYIMHJHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2.C10H8F6N/c12-7-1-2-8(9(13)5-7)10-6-14-3-4-15(10)11(16)17;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h1-2,5,10,14H,3-4,6H2,(H,16,17);2-4H,5H2,1H3/q;-1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid?
[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 498.39 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 158867993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).