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

C30H32F6N4O2 — CID 140507969

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1ccccc1-c1cc(N2CCN(O)CC2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H32F6N4O2/c1-18-8-6-7-9-23(18)24-15-26(40-11-10-39(42)17-19(40)2)37-16-25(24)38(5)27(41)28(3,4)20-12-21(29(31,32)33)14-22(13-20)30(34,35)36/h6-9,12-16,19,42H,10-11,17H2,1-5H3
InChIKeyCQZLMIKQWDWRHZ-UHFFFAOYSA-N
MW594.60 g/mol
LogP6.93
Rot. Bonds5

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 140507969) has the molecular formula C30H32F6N4O2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID140507969
Molecular FormulaC30H32F6N4O2
Molecular Weight594.60 g/mol
Exact Mass594.24
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1ccccc1-c1cc(N2CCN(O)CC2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H32F6N4O2/c1-18-8-6-7-9-23(18)24-15-26(40-11-10-39(42)17-19(40)2)37-16-25(24)38(5)27(41)28(3,4)20-12-21(29(31,32)33)14-22(13-20)30(34,35)36/h6-9,12-16,19,42H,10-11,17H2,1-5H3
InChIKeyCQZLMIKQWDWRHZ-UHFFFAOYSA-N
XLogP6.93
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11479439
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,5-dioxopyrrolidin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 10231820
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-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 87303981
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-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-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 11352261
2-[[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-methylamino]acetic acid
CID 151587952
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(2-phenylethynyl)-3-pyridinyl]propanamide
CID 23502848
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methyl-1-oxidopiperazin-1-ium-1-yl)-5-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 172799781
N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 87304667

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 140507969) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1ccccc1-c1cc(N2CCN(O)CC2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is CQZLMIKQWDWRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O2/c1-18-8-6-7-9-23(18)24-15-26(40-11-10-39(42)17-19(40)2)37-16-25(24)38(5)27(41)28(3,4)20-12-21(29(31,32)33)14-22(13-20)30(34,35)36/h6-9,12-16,19,42H,10-11,17H2,1-5H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 594.60 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylpiperazin-1-yl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 140507969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).