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

C34H44FN5O2 — CID 11651006

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(CCCO)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C34H44FN5O2/c1-26-23-40(13-11-36-26)25-28-5-2-7-30(19-28)32-21-27(9-10-33(32)35)22-37-34(42)31-8-3-6-29(20-31)24-39-16-14-38(15-17-39)12-4-18-41/h2-3,5-10,19-21,26,36,41H,4,11-18,22-25H2,1H3,(H,37,42)/t26-/m0/s1
InChIKeyCKOMWFWOVNVJOL-SANMLTNESA-N
MW573.76 g/mol
LogP3.72
Rot. Bonds11

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide (PubChem CID 11651006) has the molecular formula C34H44FN5O2 and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide
PubChem CID11651006
Molecular FormulaC34H44FN5O2
Molecular Weight573.76 g/mol
Exact Mass573.35
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(CCCO)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C34H44FN5O2/c1-26-23-40(13-11-36-26)25-28-5-2-7-30(19-28)32-21-27(9-10-33(32)35)22-37-34(42)31-8-3-6-29(20-31)24-39-16-14-38(15-17-39)12-4-18-41/h2-3,5-10,19-21,26,36,41H,4,11-18,22-25H2,1H3,(H,37,42)/t26-/m0/s1
InChIKeyCKOMWFWOVNVJOL-SANMLTNESA-N
XLogP3.72
TPSA71.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.76
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide (CID 11651006) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-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-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCN(CCCO)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-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is CKOMWFWOVNVJOL-SANMLTNESA-N. The full InChI is InChI=1S/C34H44FN5O2/c1-26-23-40(13-11-36-26)25-28-5-2-7-30(19-28)32-21-27(9-10-33(32)35)22-37-34(42)31-8-3-6-29(20-31)24-39-16-14-38(15-17-39)12-4-18-41/h2-3,5-10,19-21,26,36,41H,4,11-18,22-25H2,1H3,(H,37,42)/t26-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 573.76 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-hydroxypropyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 11651006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).