N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C26H26F4N4O2 — CID 164607909

IUPACN-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccccc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C26H26F4N4O2/c1-15-13-34(14-16(2)33(15)3)23-11-21(27)18(17-7-5-4-6-8-17)9-22(23)32-25(36)19-12-31-24(35)10-20(19)26(28,29)30/h4-12,15-16,19H,13-14H2,1-3H3,(H,32,36)/t15-,16+,19?
InChIKeyMRYLCIOMSXUTCL-MCPYQZEQSA-N
MW502.51 g/mol
LogP4.68
Rot. Bonds4

About N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607909) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607909
Molecular FormulaC26H26F4N4O2
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC NameN-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccccc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C26H26F4N4O2/c1-15-13-34(14-16(2)33(15)3)23-11-21(27)18(17-7-5-4-6-8-17)9-22(23)32-25(36)19-12-31-24(35)10-20(19)26(28,29)30/h4-12,15-16,19H,13-14H2,1-3H3,(H,32,36)/t15-,16+,19?
InChIKeyMRYLCIOMSXUTCL-MCPYQZEQSA-N
XLogP4.68
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11319299, Example 29
CID 164607829
US11319299, Example 85
CID 164607875
US11319299, Example 100
CID 164607883
US11319299, Example 124
CID 164607896
US11319299, Example 166
CID 164607927
US11319299, Example 201
CID 164607939
US11319299, Example 235
CID 164607957
US11319299, Example 249
CID 164607968
US11319299, Example 373
CID 164608036
US11319299, Example 471
CID 164608097
US11319299, Example 472
CID 164608098
US11319299, Example 549
CID 164608141

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607909) is N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccccc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is MRYLCIOMSXUTCL-MCPYQZEQSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-15-13-34(14-16(2)33(15)3)23-11-21(27)18(17-7-5-4-6-8-17)9-22(23)32-25(36)19-12-31-24(35)10-20(19)26(28,29)30/h4-12,15-16,19H,13-14H2,1-3H3,(H,32,36)/t15-,16+,19?.
What are the key properties of N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 502.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-phenyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).