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

C27H30FN3 — CID 58612362

IUPAC3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile
SMILESCCc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C27H30FN3/c1-3-24-21(17-29)16-20-6-4-5-7-25(20)26(24)18-31(2)19-27(12-14-30-15-13-27)22-8-10-23(28)11-9-22/h4-11,16,30H,3,12-15,18-19H2,1-2H3
InChIKeyWAOOPJWWLFCLBP-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.17
Rot. Bonds6

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

3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile (PubChem CID 58612362) has the molecular formula C27H30FN3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile
PubChem CID58612362
Molecular FormulaC27H30FN3
Molecular Weight415.56 g/mol
Exact Mass415.24
IUPAC Name3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile
SMILESCCc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(F)cc2)CCNCC1
InChIInChI=1S/C27H30FN3/c1-3-24-21(17-29)16-20-6-4-5-7-25(20)26(24)18-31(2)19-27(12-14-30-15-13-27)22-8-10-23(28)11-9-22/h4-11,16,30H,3,12-15,18-19H2,1-2H3
InChIKeyWAOOPJWWLFCLBP-UHFFFAOYSA-N
XLogP5.17
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile (CID 58612362) is 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile is CCc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(F)cc2)CCNCC1.
What is the InChIKey of 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile?
The InChIKey is WAOOPJWWLFCLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3/c1-3-24-21(17-29)16-20-6-4-5-7-25(20)26(24)18-31(2)19-27(12-14-30-15-13-27)22-8-10-23(28)11-9-22/h4-11,16,30H,3,12-15,18-19H2,1-2H3.
What are the key properties of 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile?
3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile has a molecular weight of 415.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 58612362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).