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

C33H42FN5O — CID 11564285

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCN(C)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C33H42FN5O/c1-25-22-39(15-12-35-25)24-27-6-3-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-4-7-28(19-30)23-38-14-5-13-37(2)16-17-38/h3-4,6-11,18-20,25,35H,5,12-17,21-24H2,1-2H3,(H,36,40)/t25-/m0/s1
InChIKeyAJBGYCZPYITRRR-VWLOTQADSA-N
MW543.73 g/mol
LogP4.35
Rot. Bonds8

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide (PubChem CID 11564285) has the molecular formula C33H42FN5O and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
PubChem CID11564285
Molecular FormulaC33H42FN5O
Molecular Weight543.73 g/mol
Exact Mass543.34
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCN(C)CC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C33H42FN5O/c1-25-22-39(15-12-35-25)24-27-6-3-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-4-7-28(19-30)23-38-14-5-13-37(2)16-17-38/h3-4,6-11,18-20,25,35H,5,12-17,21-24H2,1-2H3,(H,36,40)/t25-/m0/s1
InChIKeyAJBGYCZPYITRRR-VWLOTQADSA-N
XLogP4.35
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.35
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-methyl-1,4-diazepan-1-yl)methyl]benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide (CID 11564285) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)methyl]benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCN(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-methyl-1,4-diazepan-1-yl)methyl]benzamide?
The InChIKey is AJBGYCZPYITRRR-VWLOTQADSA-N. The full InChI is InChI=1S/C33H42FN5O/c1-25-22-39(15-12-35-25)24-27-6-3-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-4-7-28(19-30)23-38-14-5-13-37(2)16-17-38/h3-4,6-11,18-20,25,35H,5,12-17,21-24H2,1-2H3,(H,36,40)/t25-/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-1,4-diazepan-1-yl)methyl]benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide has a molecular weight of 543.73 g/mol, XLogP of 4.35, 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-methyl-1,4-diazepan-1-yl)methyl]benzamide is sourced from PubChem (CID 11564285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).