N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide

C25H25F3N4O4S — CID 46084545

IUPACN-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H25F3N4O4S/c1-36-20-8-4-18(5-9-20)17-30-24(33)22-3-2-12-29-23(22)31-13-15-32(16-14-31)37(34,35)21-10-6-19(7-11-21)25(26,27)28/h2-12H,13-17H2,1H3,(H,30,33)
InChIKeyBGXJGJLFXKQDNJ-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.55
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide

N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 46084545) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID46084545
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H25F3N4O4S/c1-36-20-8-4-18(5-9-20)17-30-24(33)22-3-2-12-29-23(22)31-13-15-32(16-14-31)37(34,35)21-10-6-19(7-11-21)25(26,27)28/h2-12H,13-17H2,1H3,(H,30,33)
InChIKeyBGXJGJLFXKQDNJ-UHFFFAOYSA-N
XLogP3.55
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide (CID 46084545) is N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2cccnc2N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is BGXJGJLFXKQDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-36-20-8-4-18(5-9-20)17-30-24(33)22-3-2-12-29-23(22)31-13-15-32(16-14-31)37(34,35)21-10-6-19(7-11-21)25(26,27)28/h2-12H,13-17H2,1H3,(H,30,33).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46084545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).