4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile

C26H26FN3 — CID 143249150

IUPAC4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile
SMILESC=C(CCc1cccc2cccnc12)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H26FN3/c1-20(7-10-23-5-2-4-22-6-3-15-29-25(22)23)30-16-13-26(19-28,14-17-30)18-21-8-11-24(27)12-9-21/h2-6,8-9,11-12,15H,1,7,10,13-14,16-18H2
InChIKeyHXFYCYZJMSMOKR-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.67
Rot. Bonds6

About 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile

4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile (PubChem CID 143249150) has the molecular formula C26H26FN3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile
PubChem CID143249150
Molecular FormulaC26H26FN3
Molecular Weight399.51 g/mol
Exact Mass399.21
IUPAC Name4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile
SMILESC=C(CCc1cccc2cccnc12)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H26FN3/c1-20(7-10-23-5-2-4-22-6-3-15-29-25(22)23)30-16-13-26(19-28,14-17-30)18-21-8-11-24(27)12-9-21/h2-6,8-9,11-12,15H,1,7,10,13-14,16-18H2
InChIKeyHXFYCYZJMSMOKR-UHFFFAOYSA-N
XLogP5.67
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[2-(4-fluorophenyl)ethyl]quinoline
CID 143373037
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
4-[(4-methylphenyl)methyl]-1-(2-pyridin-3-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167602066
(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile
CID 155731295
1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 155351143
(3aR,8aR)-4-[(4-fluorophenyl)methyl]-1-(quinolin-8-ylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110136746
aluminum quinolin-8-ylmethanol
CID 23124809
1-(6-chloro-7-pyrazol-1-yl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367874
2-(4-fluorophenyl)-1-quinolin-8-ylethanol
CID 63969152
6-(2-quinolin-8-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514844
1-(2-quinolin-8-ylethyl)-1,4-diazepane-2,5-dione
CID 81435951
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile (CID 143249150) is 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile is C=C(CCc1cccc2cccnc12)N1CCC(C#N)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile?
The InChIKey is HXFYCYZJMSMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3/c1-20(7-10-23-5-2-4-22-6-3-15-29-25(22)23)30-16-13-26(19-28,14-17-30)18-21-8-11-24(27)12-9-21/h2-6,8-9,11-12,15H,1,7,10,13-14,16-18H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile?
4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile has a molecular weight of 399.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 143249150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).