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

C31H38FN5O — CID 25132856

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCNCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C31H38FN5O/c1-23-20-37(15-12-34-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-35-31(38)28-7-3-5-26(17-28)21-36-13-10-33-11-14-36/h2-9,16-18,23,33-34H,10-15,19-22H2,1H3,(H,35,38)/t23-/m0/s1
InChIKeyFTPFTSZCIOVABV-QHCPKHFHSA-N
MW515.68 g/mol
LogP3.62
Rot. Bonds8

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide (PubChem CID 25132856) has the molecular formula C31H38FN5O and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide
PubChem CID25132856
Molecular FormulaC31H38FN5O
Molecular Weight515.68 g/mol
Exact Mass515.31
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCNCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C31H38FN5O/c1-23-20-37(15-12-34-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-35-31(38)28-7-3-5-26(17-28)21-36-13-10-33-11-14-36/h2-9,16-18,23,33-34H,10-15,19-22H2,1H3,(H,35,38)/t23-/m0/s1
InChIKeyFTPFTSZCIOVABV-QHCPKHFHSA-N
XLogP3.62
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.62
H-Bond Donors ≤ 53
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-(piperazin-1-ylmethyl)benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide (CID 25132856) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCNCC5)c4)ccc3F)c2)CCN1.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide?
The InChIKey is FTPFTSZCIOVABV-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38FN5O/c1-23-20-37(15-12-34-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-35-31(38)28-7-3-5-26(17-28)21-36-13-10-33-11-14-36/h2-9,16-18,23,33-34H,10-15,19-22H2,1H3,(H,35,38)/t23-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperazin-1-ylmethyl)benzamide has a molecular weight of 515.68 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 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-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 25132856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).