7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride

C28H28ClF2N3O — CID 11202763

IUPAC7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride
SMILESCN1CCC(c2ccc(F)cc2)(C2CCN(Cc3cc(C#N)cc4cc(F)ccc34)C2=O)CC1.Cl
InChIInChI=1S/C28H27F2N3O.ClH/c1-32-12-9-28(10-13-32,22-2-4-23(29)5-3-22)26-8-11-33(27(26)34)18-21-15-19(17-31)14-20-16-24(30)6-7-25(20)21;/h2-7,14-16,26H,8-13,18H2,1H3;1H
InChIKeyCNIHQYABLQDRRG-UHFFFAOYSA-N
MW496.00 g/mol
LogP5.42
Rot. Bonds4

About 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride

7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride (PubChem CID 11202763) has the molecular formula C28H28ClF2N3O and a molecular weight of 496.00 g/mol. Its IUPAC name is 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride
PubChem CID11202763
Molecular FormulaC28H28ClF2N3O
Molecular Weight496.00 g/mol
Exact Mass495.19
IUPAC Name7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride
SMILESCN1CCC(c2ccc(F)cc2)(C2CCN(Cc3cc(C#N)cc4cc(F)ccc34)C2=O)CC1.Cl
InChIInChI=1S/C28H27F2N3O.ClH/c1-32-12-9-28(10-13-32,22-2-4-23(29)5-3-22)26-8-11-33(27(26)34)18-21-15-19(17-31)14-20-16-24(30)6-7-25(20)21;/h2-7,14-16,26H,8-13,18H2,1H3;1H
InChIKeyCNIHQYABLQDRRG-UHFFFAOYSA-N
XLogP5.42
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile
CID 58612361
1-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]pyrrolidin-2-one
CID 69151365
4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
CID 107907297
2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907299
4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 19350880
1-[(2,4-difluorophenyl)methyl]-3-(methylamino)pyrrolidin-2-one
CID 62228510
3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile
CID 83021249
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
1-[(2,5-difluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64884738
1-[(3-chloronaphthalen-1-yl)methyl]-4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
CID 11214637
6-[4-[(2,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 171328486

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride?
The IUPAC name of 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride (CID 11202763) is 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride.
What is the SMILES notation for 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride?
The canonical SMILES for 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride is CN1CCC(c2ccc(F)cc2)(C2CCN(Cc3cc(C#N)cc4cc(F)ccc34)C2=O)CC1.Cl.
What is the InChIKey of 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride?
The InChIKey is CNIHQYABLQDRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O.ClH/c1-32-12-9-28(10-13-32,22-2-4-23(29)5-3-22)26-8-11-33(27(26)34)18-21-15-19(17-31)14-20-16-24(30)6-7-25(20)21;/h2-7,14-16,26H,8-13,18H2,1H3;1H.
What are the key properties of 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride?
7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride has a molecular weight of 496.00 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[[3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2-oxopyrrolidin-1-yl]methyl]naphthalene-2-carbonitrile;hydrochloride is sourced from PubChem (CID 11202763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).