4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile

C26H28FN3O — CID 58612366

IUPAC4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C26H28FN3O/c1-30(18-26(11-13-29-14-12-26)21-7-9-22(27)10-8-21)17-24-23-6-4-3-5-19(23)15-20(16-28)25(24)31-2/h3-10,15,29H,11-14,17-18H2,1-2H3
InChIKeyQKZSVIBXAVIGJJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.61
Rot. Bonds6

About 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile

4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile (PubChem CID 58612366) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
PubChem CID58612366
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
SMILESCOc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C26H28FN3O/c1-30(18-26(11-13-29-14-12-26)21-7-9-22(27)10-8-21)17-24-23-6-4-3-5-19(23)15-20(16-28)25(24)31-2/h3-10,15,29H,11-14,17-18H2,1-2H3
InChIKeyQKZSVIBXAVIGJJ-UHFFFAOYSA-N
XLogP4.61
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile
CID 58612362
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
4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile
CID 69337772
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 11532708
2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 11705560
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
CID 11620314
3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide
CID 10477743
4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile
CID 58612361
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 69446081
3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile
CID 59710058

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile?
The IUPAC name of 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile (CID 58612366) is 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile?
The canonical SMILES for 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile is COc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(F)cc2)CCNCC1.
What is the InChIKey of 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile?
The InChIKey is QKZSVIBXAVIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-30(18-26(11-13-29-14-12-26)21-7-9-22(27)10-8-21)17-24-23-6-4-3-5-19(23)15-20(16-28)25(24)31-2/h3-10,15,29H,11-14,17-18H2,1-2H3.
What are the key properties of 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile?
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile has a molecular weight of 417.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 58612366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).