1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid

C29H31F6N3O2 — CID 162621439

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccccc1-c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C19H22N2O2.C10H9F6N/c1-14-5-3-4-6-16(14)18-13-15(7-8-17(18)19(22)23)21-11-9-20(2)10-12-21;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-8,13H,9-12H2,1-2H3,(H,22,23);2-4,17H,5H2,1H3
InChIKeyQMQJJNAEPBLJEM-UHFFFAOYSA-N
MW567.57 g/mol
LogP6.56
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 162621439) has the molecular formula C29H31F6N3O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID162621439
Molecular FormulaC29H31F6N3O2
Molecular Weight567.57 g/mol
Exact Mass567.23
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccccc1-c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C19H22N2O2.C10H9F6N/c1-14-5-3-4-6-16(14)18-13-15(7-8-17(18)19(22)23)21-11-9-20(2)10-12-21;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-8,13H,9-12H2,1-2H3,(H,22,23);2-4,17H,5H2,1H3
InChIKeyQMQJJNAEPBLJEM-UHFFFAOYSA-N
XLogP6.56
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
CID 171924884
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 162622665
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
CID 171923888
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
CID 172846693
2-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 55788020
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(2-hydroxyethyl)-4-(2-methylphenyl)pyridine-3-carboxamide
CID 91253064
5-cyano-N-[2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 11545796
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 142665125
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
CID 91367279
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid (CID 162621439) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid is CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccccc1-c1cc(N2CCN(C)CC2)ccc1C(=O)O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is QMQJJNAEPBLJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C10H9F6N/c1-14-5-3-4-6-16(14)18-13-15(7-8-17(18)19(22)23)21-11-9-20(2)10-12-21;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-8,13H,9-12H2,1-2H3,(H,22,23);2-4,17H,5H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 567.57 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 162621439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).