2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide

C28H26F6N4O2 — CID 138541727

IUPAC2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(F)c(C(N)=O)c3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H26F6N4O2/c1-14-12-38(13-15(2)37(14)3)25-11-23(31)19(16-4-7-22(30)20(8-16)26(35)39)10-24(25)36-27(40)18-6-5-17(29)9-21(18)28(32,33)34/h4-11,14-15H,12-13H2,1-3H3,(H2,35,39)(H,36,40)/t14-,15+
InChIKeyCGGRRNPZYDEUQD-GASCZTMLSA-N
MW564.53 g/mol
LogP5.67
Rot. Bonds5

About 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide

2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide (PubChem CID 138541727) has the molecular formula C28H26F6N4O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide
PubChem CID138541727
Molecular FormulaC28H26F6N4O2
Molecular Weight564.53 g/mol
Exact Mass564.20
IUPAC Name2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(F)c(C(N)=O)c3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H26F6N4O2/c1-14-12-38(13-15(2)37(14)3)25-11-23(31)19(16-4-7-22(30)20(8-16)26(35)39)10-24(25)36-27(40)18-6-5-17(29)9-21(18)28(32,33)34/h4-11,14-15H,12-13H2,1-3H3,(H2,35,39)(H,36,40)/t14-,15+
InChIKeyCGGRRNPZYDEUQD-GASCZTMLSA-N
XLogP5.67
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137376767
N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542426
N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541686
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-bromo-3-fluoro-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 156905317
N-[5-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138551474
N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 145359755
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-[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-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 138541787
N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541893
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide (CID 138541727) is 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(F)c(C(N)=O)c3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
The InChIKey is CGGRRNPZYDEUQD-GASCZTMLSA-N. The full InChI is InChI=1S/C28H26F6N4O2/c1-14-12-38(13-15(2)37(14)3)25-11-23(31)19(16-4-7-22(30)20(8-16)26(35)39)10-24(25)36-27(40)18-6-5-17(29)9-21(18)28(32,33)34/h4-11,14-15H,12-13H2,1-3H3,(H2,35,39)(H,36,40)/t14-,15+.
What are the key properties of 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide?
2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide has a molecular weight of 564.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 138541727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).