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

C27H27FN4O2 — CID 23396259

IUPAC3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESN#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C27H27FN4O2/c28-25-6-5-23(17-26(25)34-16-11-20-1-3-21(18-29)4-2-20)27(33)31-19-22-9-14-32(15-10-22)24-7-12-30-13-8-24/h1-8,12-13,17,22H,9-11,14-16,19H2,(H,31,33)
InChIKeyMWAZJUSHGPEJEM-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.36
Rot. Bonds8

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

3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23396259) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID23396259
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESN#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C27H27FN4O2/c28-25-6-5-23(17-26(25)34-16-11-20-1-3-21(18-29)4-2-20)27(33)31-19-22-9-14-32(15-10-22)24-7-12-30-13-8-24/h1-8,12-13,17,22H,9-11,14-16,19H2,(H,31,33)
InChIKeyMWAZJUSHGPEJEM-UHFFFAOYSA-N
XLogP4.36
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396254
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396288
4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108725
3,4-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108808
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]benzamide
CID 23396295
3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid
CID 22052310
4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 22052336
3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396232
4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 174467066
butyl 2-[4-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]phenoxy]acetate
CID 18918357
4-ethyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 136520406

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23396259) is 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is N#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1.
What is the InChIKey of 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is MWAZJUSHGPEJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c28-25-6-5-23(17-26(25)34-16-11-20-1-3-21(18-29)4-2-20)27(33)31-19-22-9-14-32(15-10-22)24-7-12-30-13-8-24/h1-8,12-13,17,22H,9-11,14-16,19H2,(H,31,33).
What are the key properties of 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 458.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23396259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).