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

C27H29FN4O2 — CID 91280194

IUPACN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1c(C#N)cc2ccccc2c1CNC(=O)C(C)(c1ccc(F)cc1)N1CCN(C)CC1
InChIInChI=1S/C27H29FN4O2/c1-27(21-8-10-22(28)11-9-21,32-14-12-31(2)13-15-32)26(33)30-18-24-23-7-5-4-6-19(23)16-20(17-29)25(24)34-3/h4-11,16H,12-15,18H2,1-3H3,(H,30,33)
InChIKeyHDWGDCHLTBSWEN-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.64
Rot. Bonds6

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

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 91280194) 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-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID91280194
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1c(C#N)cc2ccccc2c1CNC(=O)C(C)(c1ccc(F)cc1)N1CCN(C)CC1
InChIInChI=1S/C27H29FN4O2/c1-27(21-8-10-22(28)11-9-21,32-14-12-31(2)13-15-32)26(33)30-18-24-23-7-5-4-6-19(23)16-20(17-29)25(24)34-3/h4-11,16H,12-15,18H2,1-3H3,(H,30,33)
InChIKeyHDWGDCHLTBSWEN-UHFFFAOYSA-N
XLogP3.64
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-(3-methoxyphenyl)propanamide
CID 91403197
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-3-(2-hydroxyethylamino)propanamide
CID 91046038
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 11532708
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-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 11662894
2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 61342532
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
CID 11604747
2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 11705560
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
CID 11620314
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 69446081

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide (CID 91280194) is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide is COc1c(C#N)cc2ccccc2c1CNC(=O)C(C)(c1ccc(F)cc1)N1CCN(C)CC1.
What is the InChIKey of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is HDWGDCHLTBSWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-27(21-8-10-22(28)11-9-21,32-14-12-31(2)13-15-32)26(33)30-18-24-23-7-5-4-6-19(23)16-20(17-29)25(24)34-3/h4-11,16H,12-15,18H2,1-3H3,(H,30,33).
What are the key properties of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide?
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 460.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 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-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 91280194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).