2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide

C26H33FN4O3 — CID 129455156

IUPAC2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C26H33FN4O3/c1-25(2,28-23(32)21-10-6-7-11-22(21)27)24(33)31-13-12-26(34,19-31)18-29-14-16-30(17-15-29)20-8-4-3-5-9-20/h3-11,34H,12-19H2,1-2H3,(H,28,32)/t26-/m1/s1
InChIKeyHIYNRWGSMUDGFW-AREMUKBSSA-N
MW468.57 g/mol
LogP2.12
Rot. Bonds6

About 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide

2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide (PubChem CID 129455156) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
PubChem CID129455156
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C26H33FN4O3/c1-25(2,28-23(32)21-10-6-7-11-22(21)27)24(33)31-13-12-26(34,19-31)18-29-14-16-30(17-15-29)20-8-4-3-5-9-20/h3-11,34H,12-19H2,1-2H3,(H,28,32)/t26-/m1/s1
InChIKeyHIYNRWGSMUDGFW-AREMUKBSSA-N
XLogP2.12
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide (CID 129455156) is 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide is CC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
The InChIKey is HIYNRWGSMUDGFW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-25(2,28-23(32)21-10-6-7-11-22(21)27)24(33)31-13-12-26(34,19-31)18-29-14-16-30(17-15-29)20-8-4-3-5-9-20/h3-11,34H,12-19H2,1-2H3,(H,28,32)/t26-/m1/s1.
What are the key properties of 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide?
2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide has a molecular weight of 468.57 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 129455156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).