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

C32H41FN4 — CID 143231828

IUPAC1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine
SMILESCC1CN(Cc2cccc(-c3cc(CNCc4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H41FN4/c1-24-22-37(15-14-36-24)23-29-6-3-7-30(18-29)31-19-28(8-9-32(31)33)21-35-20-27-5-2-4-26(17-27)16-25-10-12-34-13-11-25/h2-9,17-19,24-25,34-36H,10-16,20-23H2,1H3
InChIKeyNEWQCTMJEUHKLV-UHFFFAOYSA-N
MW500.71 g/mol
LogP5.12
Rot. Bonds9

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

1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine (PubChem CID 143231828) has the molecular formula C32H41FN4 and a molecular weight of 500.71 g/mol. Its IUPAC name is 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine
PubChem CID143231828
Molecular FormulaC32H41FN4
Molecular Weight500.71 g/mol
Exact Mass500.33
IUPAC Name1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine
SMILESCC1CN(Cc2cccc(-c3cc(CNCc4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H41FN4/c1-24-22-37(15-14-36-24)23-29-6-3-7-30(18-29)31-19-28(8-9-32(31)33)21-35-20-27-5-2-4-26(17-27)16-25-10-12-34-13-11-25/h2-9,17-19,24-25,34-36H,10-16,20-23H2,1H3
InChIKeyNEWQCTMJEUHKLV-UHFFFAOYSA-N
XLogP5.12
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine (CID 143231828) is 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine is CC1CN(Cc2cccc(-c3cc(CNCc4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1.
What is the InChIKey of 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine?
The InChIKey is NEWQCTMJEUHKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4/c1-24-22-37(15-14-36-24)23-29-6-3-7-30(18-29)31-19-28(8-9-32(31)33)21-35-20-27-5-2-4-26(17-27)16-25-10-12-34-13-11-25/h2-9,17-19,24-25,34-36H,10-16,20-23H2,1H3.
What are the key properties of 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine?
1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine has a molecular weight of 500.71 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-N-[[3-(piperidin-4-ylmethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 143231828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).