N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide

C27H26F6N4O — CID 54585202

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F6N4O/c1-17-24(25(38)34-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33)22(19-6-4-3-5-7-19)15-23(35-17)37-10-8-36(2)9-11-37/h3-7,12-15H,8-11,16H2,1-2H3,(H,34,38)
InChIKeyGVBGRESFEXAWSN-UHFFFAOYSA-N
MW536.52 g/mol
LogP5.78
Rot. Bonds5

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide (PubChem CID 54585202) has the molecular formula C27H26F6N4O and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide
PubChem CID54585202
Molecular FormulaC27H26F6N4O
Molecular Weight536.52 g/mol
Exact Mass536.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F6N4O/c1-17-24(25(38)34-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33)22(19-6-4-3-5-7-19)15-23(35-17)37-10-8-36(2)9-11-37/h3-7,12-15H,8-11,16H2,1-2H3,(H,34,38)
InChIKeyGVBGRESFEXAWSN-UHFFFAOYSA-N
XLogP5.78
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide (CID 54585202) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide is Cc1nc(N2CCN(C)CC2)cc(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide?
The InChIKey is GVBGRESFEXAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N4O/c1-17-24(25(38)34-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33)22(19-6-4-3-5-7-19)15-23(35-17)37-10-8-36(2)9-11-37/h3-7,12-15H,8-11,16H2,1-2H3,(H,34,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide has a molecular weight of 536.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylpyridine-3-carboxamide is sourced from PubChem (CID 54585202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).