5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline

C29H28FN3O — CID 10173789

IUPAC5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(=Cc4ccc(F)c(-c5ccncc5)c4)CC3)cccc2n1
InChIInChI=1S/C29H28FN3O/c1-21-5-7-25-28(32-21)3-2-4-29(25)34-18-17-33-15-11-22(12-16-33)19-23-6-8-27(30)26(20-23)24-9-13-31-14-10-24/h2-10,13-14,19-20H,11-12,15-18H2,1H3
InChIKeyNWYLZZMHIWCOCV-UHFFFAOYSA-N
MW453.56 g/mol
LogP6.30
Rot. Bonds6

About 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline

5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline (PubChem CID 10173789) has the molecular formula C29H28FN3O and a molecular weight of 453.56 g/mol. Its IUPAC name is 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline.

Molecular Properties

Compound Name5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline
PubChem CID10173789
Molecular FormulaC29H28FN3O
Molecular Weight453.56 g/mol
Exact Mass453.22
IUPAC Name5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(=Cc4ccc(F)c(-c5ccncc5)c4)CC3)cccc2n1
InChIInChI=1S/C29H28FN3O/c1-21-5-7-25-28(32-21)3-2-4-29(25)34-18-17-33-15-11-22(12-16-33)19-23-6-8-27(30)26(20-23)24-9-13-31-14-10-24/h2-10,13-14,19-20H,11-12,15-18H2,1H3
InChIKeyNWYLZZMHIWCOCV-UHFFFAOYSA-N
XLogP6.30
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
The IUPAC name of 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline (CID 10173789) is 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline.
What is the SMILES notation for 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
The canonical SMILES for 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline is Cc1ccc2c(OCCN3CCC(=Cc4ccc(F)c(-c5ccncc5)c4)CC3)cccc2n1.
What is the InChIKey of 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
The InChIKey is NWYLZZMHIWCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O/c1-21-5-7-25-28(32-21)3-2-4-29(25)34-18-17-33-15-11-22(12-16-33)19-23-6-8-27(30)26(20-23)24-9-13-31-14-10-24/h2-10,13-14,19-20H,11-12,15-18H2,1H3.
What are the key properties of 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline?
5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline has a molecular weight of 453.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-fluoro-3-pyridin-4-ylphenyl)methylidene]piperidin-1-yl]ethoxy]-2-methylquinoline is sourced from PubChem (CID 10173789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).