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

C32H39FN4O — CID 11636578

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H39FN4O/c1-24-21-37(16-13-34-24)23-26-7-5-9-28(17-26)30-19-25(11-12-31(30)33)20-35-32(38)29-10-6-8-27(18-29)22-36-14-3-2-4-15-36/h5-12,17-19,24,34H,2-4,13-16,20-23H2,1H3,(H,35,38)/t24-/m0/s1
InChIKeyTVVVKJSBUJENQR-DEOSSOPVSA-N
MW514.69 g/mol
LogP5.20
Rot. Bonds8

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide (PubChem CID 11636578) has the molecular formula C32H39FN4O and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide
PubChem CID11636578
Molecular FormulaC32H39FN4O
Molecular Weight514.69 g/mol
Exact Mass514.31
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H39FN4O/c1-24-21-37(16-13-34-24)23-26-7-5-9-28(17-26)30-19-25(11-12-31(30)33)20-35-32(38)29-10-6-8-27(18-29)22-36-14-3-2-4-15-36/h5-12,17-19,24,34H,2-4,13-16,20-23H2,1H3,(H,35,38)/t24-/m0/s1
InChIKeyTVVVKJSBUJENQR-DEOSSOPVSA-N
XLogP5.20
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide (CID 11636578) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCCCC5)c4)ccc3F)c2)CCN1.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide?
The InChIKey is TVVVKJSBUJENQR-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39FN4O/c1-24-21-37(16-13-34-24)23-26-7-5-9-28(17-26)30-19-25(11-12-31(30)33)20-35-32(38)29-10-6-8-27(18-29)22-36-14-3-2-4-15-36/h5-12,17-19,24,34H,2-4,13-16,20-23H2,1H3,(H,35,38)/t24-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-1-ylmethyl)benzamide has a molecular weight of 514.69 g/mol, XLogP of 5.20, 8 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-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 11636578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).