N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)

C41H47F10N5O7 — CID 11556999

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC6(CCCN6C)C5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H44FN5O.3C2HF3O2/c1-26-22-40(17-14-37-26)23-28-6-3-8-30(18-28)32-20-27(10-11-33(32)36)21-38-34(42)31-9-4-7-29(19-31)24-41-16-13-35(25-41)12-5-15-39(35)2;3*3-2(4,5)1(6)7/h3-4,6-11,18-20,26,37H,5,12-17,21-25H2,1-2H3,(H,38,42);3*(H,6,7)/t26-,35?;;;/m0.../s1
InChIKeyROBHBNKJERNPON-WNSDAPHQSA-N
MW911.83 g/mol
LogP6.79
Rot. Bonds8

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 11556999) has the molecular formula C41H47F10N5O7 and a molecular weight of 911.83 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID11556999
Molecular FormulaC41H47F10N5O7
Molecular Weight911.83 g/mol
Exact Mass911.33
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC6(CCCN6C)C5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H44FN5O.3C2HF3O2/c1-26-22-40(17-14-37-26)23-28-6-3-8-30(18-28)32-20-27(10-11-33(32)36)21-38-34(42)31-9-4-7-29(19-31)24-41-16-13-35(25-41)12-5-15-39(35)2;3*3-2(4,5)1(6)7/h3-4,6-11,18-20,26,37H,5,12-17,21-25H2,1-2H3,(H,38,42);3*(H,6,7)/t26-,35?;;;/m0.../s1
InChIKeyROBHBNKJERNPON-WNSDAPHQSA-N
XLogP6.79
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.83
LogP ≤ 56.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) (CID 11556999) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC6(CCCN6C)C5)c4)ccc3F)c2)CCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ROBHBNKJERNPON-WNSDAPHQSA-N. The full InChI is InChI=1S/C35H44FN5O.3C2HF3O2/c1-26-22-40(17-14-37-26)23-28-6-3-8-30(18-28)32-20-27(10-11-33(32)36)21-38-34(42)31-9-4-7-29(19-31)24-41-16-13-35(25-41)12-5-15-39(35)2;3*3-2(4,5)1(6)7/h3-4,6-11,18-20,26,37H,5,12-17,21-25H2,1-2H3,(H,38,42);3*(H,6,7)/t26-,35?;;;/m0.../s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid)?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 911.83 g/mol, XLogP of 6.79, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]benzamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11556999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).