N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

C28H28F6N4O — CID 87927705

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCc1ccc(-c2cc(N3CCN(C)CC3)ncc2C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H28F6N4O/c1-18-4-6-20(7-5-18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-21(27(29,30)31)14-22(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3
InChIKeyFROREFIHLAHATA-UHFFFAOYSA-N
MW550.55 g/mol
LogP6.12
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 87927705) has the molecular formula C28H28F6N4O and a molecular weight of 550.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID87927705
Molecular FormulaC28H28F6N4O
Molecular Weight550.55 g/mol
Exact Mass550.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCc1ccc(-c2cc(N3CCN(C)CC3)ncc2C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H28F6N4O/c1-18-4-6-20(7-5-18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-21(27(29,30)31)14-22(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3
InChIKeyFROREFIHLAHATA-UHFFFAOYSA-N
XLogP6.12
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 91604342
6-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 18403324
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine
CID 159912545
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[4-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-N-methylmethanamine;trihydrochloride
CID 139839682
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-methoxyphenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502810
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 57072098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-hydroxypropoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 10279873
N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)-3-pyridinyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 58694605

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (CID 87927705) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is Cc1ccc(-c2cc(N3CCN(C)CC3)ncc2C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is FROREFIHLAHATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O/c1-18-4-6-20(7-5-18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-21(27(29,30)31)14-22(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 87927705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).