[4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone

C28H30FN3O — CID 110093431

IUPAC[4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCN1CCCc2cc(C(=O)N3CCC(c4ccc(Cc5ccc(F)cc5)cn4)CC3)ccc21
InChIInChI=1S/C28H30FN3O/c1-31-14-2-3-23-18-24(7-11-27(23)31)28(33)32-15-12-22(13-16-32)26-10-6-21(19-30-26)17-20-4-8-25(29)9-5-20/h4-11,18-19,22H,2-3,12-17H2,1H3
InChIKeyITARXDBYHHLEFT-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.21
Rot. Bonds4

About [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone

[4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone (PubChem CID 110093431) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone
PubChem CID110093431
Molecular FormulaC28H30FN3O
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC Name[4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCN1CCCc2cc(C(=O)N3CCC(c4ccc(Cc5ccc(F)cc5)cn4)CC3)ccc21
InChIInChI=1S/C28H30FN3O/c1-31-14-2-3-23-18-24(7-11-27(23)31)28(33)32-15-12-22(13-16-32)26-10-6-21(19-30-26)17-20-4-8-25(29)9-5-20/h4-11,18-19,22H,2-3,12-17H2,1H3
InChIKeyITARXDBYHHLEFT-UHFFFAOYSA-N
XLogP5.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The IUPAC name of [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone (CID 110093431) is [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone.
What is the SMILES notation for [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The canonical SMILES for [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone is CN1CCCc2cc(C(=O)N3CCC(c4ccc(Cc5ccc(F)cc5)cn4)CC3)ccc21.
What is the InChIKey of [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The InChIKey is ITARXDBYHHLEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O/c1-31-14-2-3-23-18-24(7-11-27(23)31)28(33)32-15-12-22(13-16-32)26-10-6-21(19-30-26)17-20-4-8-25(29)9-5-20/h4-11,18-19,22H,2-3,12-17H2,1H3.
What are the key properties of [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
[4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone has a molecular weight of 443.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanone is sourced from PubChem (CID 110093431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).