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

C35H47FIN5O — CID 45266403

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide
SMILESCCC[N+]1(C)CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CC1.[I-]
InChIInChI=1S/C35H46FN5O.HI/c1-4-17-41(3)18-15-39(16-19-41)25-30-8-6-10-32(21-30)35(42)38-23-28-11-12-34(36)33(22-28)31-9-5-7-29(20-31)26-40-14-13-37-27(2)24-40;/h5-12,20-22,27,37H,4,13-19,23-26H2,1-3H3;1H/t27-;/m0./s1
InChIKeyZHMKFRQKXCMJTI-YCBFMBTMSA-N
MW699.70 g/mol
LogP1.89
Rot. Bonds10

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide (PubChem CID 45266403) has the molecular formula C35H47FIN5O and a molecular weight of 699.70 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide
PubChem CID45266403
Molecular FormulaC35H47FIN5O
Molecular Weight699.70 g/mol
Exact Mass699.28
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide
SMILESCCC[N+]1(C)CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CC1.[I-]
InChIInChI=1S/C35H46FN5O.HI/c1-4-17-41(3)18-15-39(16-19-41)25-30-8-6-10-32(21-30)35(42)38-23-28-11-12-34(36)33(22-28)31-9-5-7-29(20-31)26-40-14-13-37-27(2)24-40;/h5-12,20-22,27,37H,4,13-19,23-26H2,1-3H3;1H/t27-;/m0./s1
InChIKeyZHMKFRQKXCMJTI-YCBFMBTMSA-N
XLogP1.89
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.70
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide (CID 45266403) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide is CCC[N+]1(C)CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CC1.[I-].
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide?
The InChIKey is ZHMKFRQKXCMJTI-YCBFMBTMSA-N. The full InChI is InChI=1S/C35H46FN5O.HI/c1-4-17-41(3)18-15-39(16-19-41)25-30-8-6-10-32(21-30)35(42)38-23-28-11-12-34(36)33(22-28)31-9-5-7-29(20-31)26-40-14-13-37-27(2)24-40;/h5-12,20-22,27,37H,4,13-19,23-26H2,1-3H3;1H/t27-;/m0./s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide has a molecular weight of 699.70 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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-methyl-4-propylpiperazin-4-ium-1-yl)methyl]benzamide iodide is sourced from PubChem (CID 45266403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).