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

C31H37FN4O2 — CID 11585987

IUPACN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCOCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C31H37FN4O2/c1-23-20-36(11-10-33-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-34-31(37)28-7-3-5-26(17-28)21-35-12-14-38-15-13-35/h2-9,16-18,23,33H,10-15,19-22H2,1H3,(H,34,37)/t23-/m0/s1
InChIKeyRXCCIZPAGIKKKR-QHCPKHFHSA-N
MW516.66 g/mol
LogP4.05
Rot. Bonds8

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

N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 11585987) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide
PubChem CID11585987
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC NameN-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCOCC5)c4)ccc3F)c2)CCN1
InChIInChI=1S/C31H37FN4O2/c1-23-20-36(11-10-33-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-34-31(37)28-7-3-5-26(17-28)21-35-12-14-38-15-13-35/h2-9,16-18,23,33H,10-15,19-22H2,1H3,(H,34,37)/t23-/m0/s1
InChIKeyRXCCIZPAGIKKKR-QHCPKHFHSA-N
XLogP4.05
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.05
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-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide (CID 11585987) is N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCOCC5)c4)ccc3F)c2)CCN1.
What is the InChIKey of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide?
The InChIKey is RXCCIZPAGIKKKR-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-23-20-36(11-10-33-23)22-25-4-2-6-27(16-25)29-18-24(8-9-30(29)32)19-34-31(37)28-7-3-5-26(17-28)21-35-12-14-38-15-13-35/h2-9,16-18,23,33H,10-15,19-22H2,1H3,(H,34,37)/t23-/m0/s1.
What are the key properties of N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide?
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 516.66 g/mol, XLogP of 4.05, 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-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 11585987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).