4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

C29H34FN3O3 — CID 71585347

IUPAC4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C29H34FN3O3/c1-20(2)27(19-32-15-16-33(21(3)18-32)23-7-6-8-24(34)17-23)31-29(35)22-11-13-25(14-12-22)36-28-10-5-4-9-26(28)30/h4-14,17,20-21,27,34H,15-16,18-19H2,1-3H3,(H,31,35)/t21-,27+/m0/s1
InChIKeyMYBBUJOMCDZKOX-KDYSTLNUSA-N
MW491.61 g/mol
LogP5.29
Rot. Bonds8

About 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 71585347) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
PubChem CID71585347
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C29H34FN3O3/c1-20(2)27(19-32-15-16-33(21(3)18-32)23-7-6-8-24(34)17-23)31-29(35)22-11-13-25(14-12-22)36-28-10-5-4-9-26(28)30/h4-14,17,20-21,27,34H,15-16,18-19H2,1-3H3,(H,31,35)/t21-,27+/m0/s1
InChIKeyMYBBUJOMCDZKOX-KDYSTLNUSA-N
XLogP5.29
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (CID 71585347) is 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2F)cc1.
What is the InChIKey of 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
The InChIKey is MYBBUJOMCDZKOX-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-20(2)27(19-32-15-16-33(21(3)18-32)23-7-6-8-24(34)17-23)31-29(35)22-11-13-25(14-12-22)36-28-10-5-4-9-26(28)30/h4-14,17,20-21,27,34H,15-16,18-19H2,1-3H3,(H,31,35)/t21-,27+/m0/s1.
What are the key properties of 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?
4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 71585347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).