4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide

C27H25ClFN5O2 — CID 42691004

IUPAC4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1N1CCN(c2nnc(C(=O)NCc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H25ClFN5O2/c1-36-24-11-8-19(28)16-23(24)33-12-14-34(15-13-33)26-22-5-3-2-4-21(22)25(31-32-26)27(35)30-17-18-6-9-20(29)10-7-18/h2-11,16H,12-15,17H2,1H3,(H,30,35)
InChIKeyUNVNUJWXDCIERJ-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.69
Rot. Bonds6

About 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide

4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide (PubChem CID 42691004) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide
PubChem CID42691004
Molecular FormulaC27H25ClFN5O2
Molecular Weight505.98 g/mol
Exact Mass505.17
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1N1CCN(c2nnc(C(=O)NCc3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C27H25ClFN5O2/c1-36-24-11-8-19(28)16-23(24)33-12-14-34(15-13-33)26-22-5-3-2-4-21(22)25(31-32-26)27(35)30-17-18-6-9-20(29)10-7-18/h2-11,16H,12-15,17H2,1H3,(H,30,35)
InChIKeyUNVNUJWXDCIERJ-UHFFFAOYSA-N
XLogP4.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46857970
N-benzyl-4-[4-(2-chlorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690841
N-[(2-fluorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42691065
N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690905
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)phthalazine-1-carboxamide
CID 42690850
4-(5-chloro-2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108091
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)phthalazine-1-carboxamide
CID 42690680
4-(5-chloro-2-methoxyphenyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 113112777
N-[(4-fluorophenyl)methyl]-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 42850815
N'-[(4-chlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268780
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide (CID 42691004) is 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide is COc1ccc(Cl)cc1N1CCN(c2nnc(C(=O)NCc3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide?
The InChIKey is UNVNUJWXDCIERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-36-24-11-8-19(28)16-23(24)33-12-14-34(15-13-33)26-22-5-3-2-4-21(22)25(31-32-26)27(35)30-17-18-6-9-20(29)10-7-18/h2-11,16H,12-15,17H2,1H3,(H,30,35).
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide?
4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide has a molecular weight of 505.98 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 42691004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).