2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide

C22H25ClFN3O3 — CID 55841803

IUPAC2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H25ClFN3O3/c1-14-4-7-20(30-3)19(12-14)25-21(28)15(2)26-8-10-27(11-9-26)22(29)17-13-16(23)5-6-18(17)24/h4-7,12-13,15H,8-11H2,1-3H3,(H,25,28)
InChIKeyABBDFYUUIKSSMZ-UHFFFAOYSA-N
MW433.91 g/mol
LogP3.58
Rot. Bonds5

About 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide

2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 55841803) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID55841803
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Name2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H25ClFN3O3/c1-14-4-7-20(30-3)19(12-14)25-21(28)15(2)26-8-10-27(11-9-26)22(29)17-13-16(23)5-6-18(17)24/h4-7,12-13,15H,8-11H2,1-3H3,(H,25,28)
InChIKeyABBDFYUUIKSSMZ-UHFFFAOYSA-N
XLogP3.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
N-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanamide;hydrochloride
CID 2942225
N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 60523878
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908046
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019505
2-[4-(2-fluoro-5-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 62516519
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9432648
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 16599145
N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
N-(2-methoxy-5-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185489

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide (CID 55841803) is 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)C(C)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is ABBDFYUUIKSSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-14-4-7-20(30-3)19(12-14)25-21(28)15(2)26-8-10-27(11-9-26)22(29)17-13-16(23)5-6-18(17)24/h4-7,12-13,15H,8-11H2,1-3H3,(H,25,28).
What are the key properties of 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 433.91 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 55841803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).