3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C26H27ClFN3O2 — CID 22052371

IUPAC3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClFN3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
InChIKeySPSKAYMQPXKPMJ-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.14
Rot. Bonds8

About 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052371) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052371
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClFN3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32)
InChIKeySPSKAYMQPXKPMJ-UHFFFAOYSA-N
XLogP5.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052371) is 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is SPSKAYMQPXKPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c27-22-4-1-19(2-5-22)11-16-33-25-17-21(3-6-24(25)28)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18H2,(H,30,32).
What are the key properties of 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 467.97 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).