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

C32H38FN5O2 — CID 44573747

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C=O)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H38FN5O2/c1-24-20-38(11-10-34-24)22-26-4-2-6-28(16-26)30-18-25(8-9-31(30)33)19-35-32(40)29-7-3-5-27(17-29)21-36-12-14-37(23-39)15-13-36/h2-9,16-18,23-24,34H,10-15,19-22H2,1H3,(H,35,40)/t24-/m0/s1
InChIKeyJUHGCPRCZJKVCB-DEOSSOPVSA-N
MW543.69 g/mol
LogP3.49
Rot. Bonds9

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide (PubChem CID 44573747) has the molecular formula C32H38FN5O2 and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide
PubChem CID44573747
Molecular FormulaC32H38FN5O2
Molecular Weight543.69 g/mol
Exact Mass543.30
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C=O)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H38FN5O2/c1-24-20-38(11-10-34-24)22-26-4-2-6-28(16-26)30-18-25(8-9-31(30)33)19-35-32(40)29-7-3-5-27(17-29)21-36-12-14-37(23-39)15-13-36/h2-9,16-18,23-24,34H,10-15,19-22H2,1H3,(H,35,40)/t24-/m0/s1
InChIKeyJUHGCPRCZJKVCB-DEOSSOPVSA-N
XLogP3.49
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-formylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide (CID 44573747) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-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-formylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(C=O)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-formylpiperazin-1-yl)methyl]benzamide?
The InChIKey is JUHGCPRCZJKVCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H38FN5O2/c1-24-20-38(11-10-34-24)22-26-4-2-6-28(16-26)30-18-25(8-9-31(30)33)19-35-32(40)29-7-3-5-27(17-29)21-36-12-14-37(23-39)15-13-36/h2-9,16-18,23-24,34H,10-15,19-22H2,1H3,(H,35,40)/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-formylpiperazin-1-yl)methyl]benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-formylpiperazin-1-yl)methyl]benzamide has a molecular weight of 543.69 g/mol, XLogP of 3.49, 9 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-formylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 44573747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).