3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C25H26ClFN4O2 — CID 22052373

IUPAC3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1
InChIInChI=1S/C25H26ClFN4O2/c26-20-2-3-21(29-17-20)9-14-33-24-15-19(1-4-23(24)27)25(32)30-16-18-7-12-31(13-8-18)22-5-10-28-11-6-22/h1-6,10-11,15,17-18H,7-9,12-14,16H2,(H,30,32)
InChIKeyLTHCKUVKEGEEGL-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.54
Rot. Bonds8

About 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052373) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052373
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1
InChIInChI=1S/C25H26ClFN4O2/c26-20-2-3-21(29-17-20)9-14-33-24-15-19(1-4-23(24)27)25(32)30-16-18-7-12-31(13-8-18)22-5-10-28-11-6-22/h1-6,10-11,15,17-18H,7-9,12-14,16H2,(H,30,32)
InChIKeyLTHCKUVKEGEEGL-UHFFFAOYSA-N
XLogP4.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052373) is 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is LTHCKUVKEGEEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-20-2-3-21(29-17-20)9-14-33-24-15-19(1-4-23(24)27)25(32)30-16-18-7-12-31(13-8-18)22-5-10-28-11-6-22/h1-6,10-11,15,17-18H,7-9,12-14,16H2,(H,30,32).
What are the key properties of 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 468.96 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-pyridinyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).