N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C33H34FN5O4 — CID 58523225

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C33H34FN5O4/c34-27-9-13-29(14-10-27)43-28-11-7-25(8-12-28)21-31(40)30(24-42-23-26-5-2-1-3-6-26)37-32(41)22-38-17-19-39(20-18-38)33-35-15-4-16-36-33/h1-16,30H,17-24H2,(H,37,41)/t30-/m0/s1
InChIKeyLJMPBNDQZLFDSJ-PMERELPUSA-N
MW583.66 g/mol
LogP4.04
Rot. Bonds13

About N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 58523225) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID58523225
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C33H34FN5O4/c34-27-9-13-29(14-10-27)43-28-11-7-25(8-12-28)21-31(40)30(24-42-23-26-5-2-1-3-6-26)37-32(41)22-38-17-19-39(20-18-38)33-35-15-4-16-36-33/h1-16,30H,17-24H2,(H,37,41)/t30-/m0/s1
InChIKeyLJMPBNDQZLFDSJ-PMERELPUSA-N
XLogP4.04
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 58523225) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ncccn2)CC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is LJMPBNDQZLFDSJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H34FN5O4/c34-27-9-13-29(14-10-27)43-28-11-7-25(8-12-28)21-31(40)30(24-42-23-26-5-2-1-3-6-26)37-32(41)22-38-17-19-39(20-18-38)33-35-15-4-16-36-33/h1-16,30H,17-24H2,(H,37,41)/t30-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 583.66 g/mol, XLogP of 4.04, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 58523225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).