3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide

C30H32F6N4O — CID 142665125

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
SMILESCc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H32F6N4O/c1-19-7-5-6-8-24(19)25-17-27(40-11-9-38(3)10-12-40)37-18-26(25)39(4)28(41)20(2)13-21-14-22(29(31,32)33)16-23(15-21)30(34,35)36/h5-8,14-18,20H,9-13H2,1-4H3
InChIKeyCJULFAPESFDMRV-UHFFFAOYSA-N
MW578.60 g/mol
LogP6.69
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide (PubChem CID 142665125) has the molecular formula C30H32F6N4O and a molecular weight of 578.60 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
PubChem CID142665125
Molecular FormulaC30H32F6N4O
Molecular Weight578.60 g/mol
Exact Mass578.25
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
SMILESCc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H32F6N4O/c1-19-7-5-6-8-24(19)25-17-27(40-11-9-38(3)10-12-40)37-18-26(25)39(4)28(41)20(2)13-21-14-22(29(31,32)33)16-23(15-21)30(34,35)36/h5-8,14-18,20H,9-13H2,1-4H3
InChIKeyCJULFAPESFDMRV-UHFFFAOYSA-N
XLogP6.69
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide;1-methylpiperazine
CID 164969559
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 11621569
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)-3-pyridinyl]propanamide
CID 11556066
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,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)-3-pyridinyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 58694605
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylpropanamide;ethane
CID 142926975
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide
CID 87305056
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,5-dioxopyrrolidin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 10231820
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 87927705
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinan-4-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11158011
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(methyl)amino]-4-(2-methylphenyl)-3-pyridinyl]-N-methylbutanamide
CID 152622459

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide (CID 142665125) is 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide is Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
The InChIKey is CJULFAPESFDMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O/c1-19-7-5-6-8-24(19)25-17-27(40-11-9-38(3)10-12-40)37-18-26(25)39(4)28(41)20(2)13-21-14-22(29(31,32)33)16-23(15-21)30(34,35)36/h5-8,14-18,20H,9-13H2,1-4H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide has a molecular weight of 578.60 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 142665125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).