N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide

C27H26F6N4O — CID 91367279

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(N2CCNCC2)ncc1C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F6N4O/c1-17-4-2-3-5-21(17)22-15-24(37-10-8-34-9-11-37)36-16-23(22)25(38)35-7-6-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h2-5,12-16,34H,6-11H2,1H3,(H,35,38)
InChIKeyNDVZGMJHTZQUBD-UHFFFAOYSA-N
MW536.52 g/mol
LogP5.48
Rot. Bonds6

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 91367279) has the molecular formula C27H26F6N4O and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
PubChem CID91367279
Molecular FormulaC27H26F6N4O
Molecular Weight536.52 g/mol
Exact Mass536.20
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(N2CCNCC2)ncc1C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F6N4O/c1-17-4-2-3-5-21(17)22-15-24(37-10-8-34-9-11-37)36-16-23(22)25(38)35-7-6-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h2-5,12-16,34H,6-11H2,1H3,(H,35,38)
InChIKeyNDVZGMJHTZQUBD-UHFFFAOYSA-N
XLogP5.48
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide
CID 90961364
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]-6-(2-hydroxyethyl)-4-(2-methylphenyl)pyridine-3-carboxamide
CID 91253064
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 57189926
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
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
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 142665125
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-phenylpyridine-3-carboxamide
CID 91184668
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-naphthalen-1-ylbenzamide
CID 57233630
N-(6-piperazin-1-yl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70001265
6-(4-hydroxypiperidin-1-yl)-4-(2-methylphenyl)pyridine-3-carboxylic acid
CID 22992324

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide (CID 91367279) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide is Cc1ccccc1-c1cc(N2CCNCC2)ncc1C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is NDVZGMJHTZQUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N4O/c1-17-4-2-3-5-21(17)22-15-24(37-10-8-34-9-11-37)36-16-23(22)25(38)35-7-6-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h2-5,12-16,34H,6-11H2,1H3,(H,35,38).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 536.52 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 91367279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).