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

C26H26F4N4O2 — CID 138542426

IUPACN-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3ccccc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(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/h4-12,15-16H,13-14H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyAYPHWUBEQOUBEY-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.98
Rot. Bonds4

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

N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542426) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138542426
Molecular FormulaC26H26F4N4O2
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC NameN-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3ccccc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(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/h4-12,15-16H,13-14H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyAYPHWUBEQOUBEY-UHFFFAOYSA-N
XLogP4.98
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377246
N-[5-[2-(dimethylamino)pyrimidin-5-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542495
N-[4-fluoro-5-(5-methyl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376809
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542377
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377027
N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542053
N-[4-fluoro-5-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541722
N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542083
N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541952
N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377467
N-[5-(2,5-dihydro-1H-pyrrol-3-yl)-4-fluoro-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 145359932
N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377019

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542426) is N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3ccccc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.
What is the InChIKey of N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is AYPHWUBEQOUBEY-UHFFFAOYSA-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/h4-12,15-16H,13-14H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 502.51 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).