2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide

C29H30FN3O5 — CID 25218494

IUPAC2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(CCOc3ccccc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C29H30FN3O5/c1-20(38-22-7-3-2-4-8-22)28(35)32-14-16-33(17-15-32)29(36)24-19-21(11-12-25(24)30)13-18-37-26-10-6-5-9-23(26)27(31)34/h2-12,19-20H,13-18H2,1H3,(H2,31,34)
InChIKeyPOTBWJOPLKRPJY-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.30
Rot. Bonds9

About 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide

2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide (PubChem CID 25218494) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
PubChem CID25218494
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Name2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(CCOc3ccccc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C29H30FN3O5/c1-20(38-22-7-3-2-4-8-22)28(35)32-14-16-33(17-15-32)29(36)24-19-21(11-12-25(24)30)13-18-37-26-10-6-5-9-23(26)27(31)34/h2-12,19-20H,13-18H2,1H3,(H2,31,34)
InChIKeyPOTBWJOPLKRPJY-UHFFFAOYSA-N
XLogP3.30
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-fluoro-3-[4-(1-methylpiperidin-4-yl)sulfinylpiperazine-1-carbonyl]phenyl]methoxy]benzamide
CID 11649061
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
4-[3-[2-(2-carbamoylphenoxy)ethyl]benzoyl]-N-ethylpiperazine-1-carboxamide
CID 11640434
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180
tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide
CID 143593981
4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 11692122
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(2-phenoxyethoxy)phenyl]methanone
CID 46797418
1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108535916
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 46422062
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534785
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 86926716
3-(4-fluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 48855688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
The IUPAC name of 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide (CID 25218494) is 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide.
What is the SMILES notation for 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
The canonical SMILES for 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide is CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(CCOc3ccccc3C(N)=O)ccc2F)CC1.
What is the InChIKey of 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
The InChIKey is POTBWJOPLKRPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-20(38-22-7-3-2-4-8-22)28(35)32-14-16-33(17-15-32)29(36)24-19-21(11-12-25(24)30)13-18-37-26-10-6-5-9-23(26)27(31)34/h2-12,19-20H,13-18H2,1H3,(H2,31,34).
What are the key properties of 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide has a molecular weight of 519.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide is sourced from PubChem (CID 25218494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).