N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

C27H25F6IN4O — CID 139298129

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(N2CCN(I)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F6IN4O/c1-17-5-3-4-6-21(17)22-14-24(37-7-9-38(34)10-8-37)35-15-23(22)25(39)36(2)16-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-6,11-15H,7-10,16H2,1-2H3
InChIKeyRRHJSWSLPHZLPH-UHFFFAOYSA-N
MW662.42 g/mol
LogP6.84
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (PubChem CID 139298129) has the molecular formula C27H25F6IN4O and a molecular weight of 662.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
PubChem CID139298129
Molecular FormulaC27H25F6IN4O
Molecular Weight662.42 g/mol
Exact Mass662.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccccc1-c1cc(N2CCN(I)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F6IN4O/c1-17-5-3-4-6-21(17)22-14-24(37-7-9-38(34)10-8-37)35-15-23(22)25(39)36(2)16-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-6,11-15H,7-10,16H2,1-2H3
InChIKeyRRHJSWSLPHZLPH-UHFFFAOYSA-N
XLogP6.84
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.42
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 87927705
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-methoxyphenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502810
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3-hydroxypropoxy)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 10279873
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-pyridin-2-ylsulfonylpyridine-3-carboxamide
CID 10145228
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(pyridine-4-carbonyl)pyridine-3-carboxamide
CID 23502866
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
CID 91367279
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]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 54174725
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
CID 54009887

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (CID 139298129) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is Cc1ccccc1-c1cc(N2CCN(I)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The InChIKey is RRHJSWSLPHZLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6IN4O/c1-17-5-3-4-6-21(17)22-14-24(37-7-9-38(34)10-8-37)35-15-23(22)25(39)36(2)16-18-11-19(26(28,29)30)13-20(12-18)27(31,32)33/h3-6,11-15H,7-10,16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide has a molecular weight of 662.42 g/mol, XLogP of 6.84, 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]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 139298129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).