N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

C32H40FN5O — CID 11528123

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H40FN5O/c1-24-21-38(12-11-34-24)23-26-5-3-7-28(17-26)30-19-25(9-10-31(30)33)20-35-32(39)29-8-4-6-27(18-29)22-37-15-13-36(2)14-16-37/h3-10,17-19,24,34H,11-16,20-23H2,1-2H3,(H,35,39)/t24-/m0/s1
InChIKeyBNWLQLSZHBDWOI-DEOSSOPVSA-N
MW529.70 g/mol
LogP3.96
Rot. Bonds8

About N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 11528123) has the molecular formula C32H40FN5O and a molecular weight of 529.70 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID11528123
Molecular FormulaC32H40FN5O
Molecular Weight529.70 g/mol
Exact Mass529.32
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H40FN5O/c1-24-21-38(12-11-34-24)23-26-5-3-7-28(17-26)30-19-25(9-10-31(30)33)20-35-32(39)29-8-4-6-27(18-29)22-37-15-13-36(2)14-16-37/h3-10,17-19,24,34H,11-16,20-23H2,1-2H3,(H,35,39)/t24-/m0/s1
InChIKeyBNWLQLSZHBDWOI-DEOSSOPVSA-N
XLogP3.96
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 11528123) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C)CC5)c4)ccc3F)c2)CCN1.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is BNWLQLSZHBDWOI-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H40FN5O/c1-24-21-38(12-11-34-24)23-26-5-3-7-28(17-26)30-19-25(9-10-31(30)33)20-35-32(39)29-8-4-6-27(18-29)22-37-15-13-36(2)14-16-37/h3-10,17-19,24,34H,11-16,20-23H2,1-2H3,(H,35,39)/t24-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 529.70 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 11528123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).