N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

C27H29FN4O2 — CID 11532708

IUPACN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1cccc(F)c1)N1CCN(C)CC1
InChIInChI=1S/C27H29FN4O2/c1-30-11-13-32(14-12-30)25(20-8-6-9-22(28)16-20)27(33)31(2)18-24-23-10-5-4-7-19(23)15-21(17-29)26(24)34-3/h4-10,15-16,25H,11-14,18H2,1-3H3
InChIKeyILFJQOVKRNKSEN-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.81
Rot. Bonds6

About N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 11532708) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID11532708
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1cccc(F)c1)N1CCN(C)CC1
InChIInChI=1S/C27H29FN4O2/c1-30-11-13-32(14-12-30)25(20-8-6-9-22(28)16-20)27(33)31(2)18-24-23-10-5-4-7-19(23)15-21(17-29)26(24)34-3/h4-10,15-16,25H,11-14,18H2,1-3H3
InChIKeyILFJQOVKRNKSEN-UHFFFAOYSA-N
XLogP3.81
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 11662894
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide;N-methylmethanamine
CID 143123835
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
CID 11604747
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 69446081
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
CID 11620314
2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 11705560
2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
CID 69447663
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
N-[(3-acetamidophenyl)methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 167768927
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-3-(2-hydroxyethylamino)propanamide
CID 91046038
(2S)-2-[[(2S)-2-(3-fluorophenyl)-2-morpholin-4-ylacetyl]-methylamino]propanoic acid
CID 125134200
2-(3-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetic acid
CID 84747278

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide (CID 11532708) is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is COc1c(C#N)cc2ccccc2c1CN(C)C(=O)C(c1cccc(F)c1)N1CCN(C)CC1.
What is the InChIKey of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is ILFJQOVKRNKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-30-11-13-32(14-12-30)25(20-8-6-9-22(28)16-20)27(33)31(2)18-24-23-10-5-4-7-19(23)15-21(17-29)26(24)34-3/h4-10,15-16,25H,11-14,18H2,1-3H3.
What are the key properties of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide?
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 460.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 11532708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).