1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid

C23H26F7N3O2 — CID 159699429

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1C1C(C)NCCN1C(=O)O
InChIInChI=1S/C13H17FN2O2.C10H9F6N/c1-8-7-10(14)3-4-11(8)12-9(2)15-5-6-16(12)13(17)18;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,17,18);2-4,17H,5H2,1H3
InChIKeyMXKXGDUCHPKMGH-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.59
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 159699429) has the molecular formula C23H26F7N3O2 and a molecular weight of 509.47 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid
PubChem CID159699429
Molecular FormulaC23H26F7N3O2
Molecular Weight509.47 g/mol
Exact Mass509.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1C1C(C)NCCN1C(=O)O
InChIInChI=1S/C13H17FN2O2.C10H9F6N/c1-8-7-10(14)3-4-11(8)12-9(2)15-5-6-16(12)13(17)18;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,17,18);2-4,17H,5H2,1H3
InChIKeyMXKXGDUCHPKMGH-UHFFFAOYSA-N
XLogP5.59
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid
CID 158867993
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 22037098
(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637
4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 91140649
2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
CID 87973795
(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
(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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
CID 172846693
(2R,4S)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2R,4R)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 158701872
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;dihydrochloride
CID 161010270
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 87844577

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid (CID 159699429) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid is CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1C1C(C)NCCN1C(=O)O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is MXKXGDUCHPKMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2.C10H9F6N/c1-8-7-10(14)3-4-11(8)12-9(2)15-5-6-16(12)13(17)18;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,17,18);2-4,17H,5H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 509.47 g/mol, XLogP of 5.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 159699429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).