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

C32H39FN4O — CID 11504490

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1
InChIKeyZOZCBLGQKDOWFZ-QHCPKHFHSA-N
MW514.69 g/mol
LogP4.76
Rot. Bonds8

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide (PubChem CID 11504490) 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-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide
PubChem CID11504490
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-4-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1
InChIKeyZOZCBLGQKDOWFZ-QHCPKHFHSA-N
XLogP4.76
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 54.76
H-Bond Donors ≤ 53
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-4-ylmethyl)benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide (CID 11504490) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)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-4-ylmethyl)benzamide?
The InChIKey is ZOZCBLGQKDOWFZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(piperidin-4-ylmethyl)benzamide has a molecular weight of 514.69 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 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-4-ylmethyl)benzamide is sourced from PubChem (CID 11504490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).