N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C22H23F4N3O3 — CID 112796113

IUPACN-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F4N3O3/c1-32-19-7-6-18(23)12-16(19)14-28-8-10-29(11-9-28)20(30)13-27-21(31)15-2-4-17(5-3-15)22(24,25)26/h2-7,12H,8-11,13-14H2,1H3,(H,27,31)
InChIKeyFUKDVKNSGQWPPS-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.93
Rot. Bonds6

About N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 112796113) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID112796113
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC NameN-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F4N3O3/c1-32-19-7-6-18(23)12-16(19)14-28-8-10-29(11-9-28)20(30)13-27-21(31)15-2-4-17(5-3-15)22(24,25)26/h2-7,12H,8-11,13-14H2,1H3,(H,27,31)
InChIKeyFUKDVKNSGQWPPS-UHFFFAOYSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55347503
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
4-fluoro-N-[2-oxo-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 46413222
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-fluorobenzamide
CID 112991677
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9335318
N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 24548040

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 112796113) is N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is COc1ccc(F)cc1CN1CCN(C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is FUKDVKNSGQWPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-32-19-7-6-18(23)12-16(19)14-28-8-10-29(11-9-28)20(30)13-27-21(31)15-2-4-17(5-3-15)22(24,25)26/h2-7,12H,8-11,13-14H2,1H3,(H,27,31).
What are the key properties of N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 453.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 112796113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).