4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile

C27H30FN3 — CID 58612361

IUPAC4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile
SMILESCCN(Cc1cc(C#N)cc2ccccc12)CC1(c2ccc(F)cc2)CCN(C)CC1
InChIInChI=1S/C27H30FN3/c1-3-31(19-23-17-21(18-29)16-22-6-4-5-7-26(22)23)20-27(12-14-30(2)15-13-27)24-8-10-25(28)11-9-24/h4-11,16-17H,3,12-15,19-20H2,1-2H3
InChIKeyRRHJYQPQCPTYPI-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.34
Rot. Bonds6

About 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile

4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile (PubChem CID 58612361) has the molecular formula C27H30FN3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile
PubChem CID58612361
Molecular FormulaC27H30FN3
Molecular Weight415.56 g/mol
Exact Mass415.24
IUPAC Name4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile
SMILESCCN(Cc1cc(C#N)cc2ccccc12)CC1(c2ccc(F)cc2)CCN(C)CC1
InChIInChI=1S/C27H30FN3/c1-3-31(19-23-17-21(18-29)16-22-6-4-5-7-26(22)23)20-27(12-14-30(2)15-13-27)24-8-10-25(28)11-9-24/h4-11,16-17H,3,12-15,19-20H2,1-2H3
InChIKeyRRHJYQPQCPTYPI-UHFFFAOYSA-N
XLogP5.34
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile (CID 58612361) is 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile is CCN(Cc1cc(C#N)cc2ccccc12)CC1(c2ccc(F)cc2)CCN(C)CC1.
What is the InChIKey of 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile?
The InChIKey is RRHJYQPQCPTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3/c1-3-31(19-23-17-21(18-29)16-22-6-4-5-7-26(22)23)20-27(12-14-30(2)15-13-27)24-8-10-25(28)11-9-24/h4-11,16-17H,3,12-15,19-20H2,1-2H3.
What are the key properties of 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile?
4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile has a molecular weight of 415.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 58612361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).