N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide

C21H22Cl2FN3O3 — CID 112831893

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)NC(C)c3cc(F)c(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H22Cl2FN3O3/c1-13(16-11-19(24)18(23)12-17(16)22)25-21(29)27-9-7-26(8-10-27)20(28)14-3-5-15(30-2)6-4-14/h3-6,11-13H,7-10H2,1-2H3,(H,25,29)
InChIKeyGPHJTXDRKNAVKW-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.37
Rot. Bonds4

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide (PubChem CID 112831893) has the molecular formula C21H22Cl2FN3O3 and a molecular weight of 454.33 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
PubChem CID112831893
Molecular FormulaC21H22Cl2FN3O3
Molecular Weight454.33 g/mol
Exact Mass453.10
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)NC(C)c3cc(F)c(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H22Cl2FN3O3/c1-13(16-11-19(24)18(23)12-17(16)22)25-21(29)27-9-7-26(8-10-27)20(28)14-3-5-15(30-2)6-4-14/h3-6,11-13H,7-10H2,1-2H3,(H,25,29)
InChIKeyGPHJTXDRKNAVKW-UHFFFAOYSA-N
XLogP4.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 112806265
1-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 9440470
4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 94800670
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 155749612
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195184
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 112823432
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoacetamide
CID 166205674
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 55573903
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25439790

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide (CID 112831893) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide is COc1ccc(C(=O)N2CCN(C(=O)NC(C)c3cc(F)c(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide?
The InChIKey is GPHJTXDRKNAVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O3/c1-13(16-11-19(24)18(23)12-17(16)22)25-21(29)27-9-7-26(8-10-27)20(28)14-3-5-15(30-2)6-4-14/h3-6,11-13H,7-10H2,1-2H3,(H,25,29).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide has a molecular weight of 454.33 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide is sourced from PubChem (CID 112831893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).