3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide

C32H33FN3O3+ — CID 42318379

IUPAC3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1
InChIInChI=1S/C32H32FN3O3/c33-29-12-10-26(11-13-29)27-6-4-7-28(22-27)32(37)36(24-30-8-1-2-14-34-30)23-25-5-3-9-31(21-25)39-20-17-35-15-18-38-19-16-35/h1-14,21-22H,15-20,23-24H2/p+1
InChIKeyQVDMHUIQUYDEFI-UHFFFAOYSA-O
MW526.63 g/mol
LogP4.02
Rot. Bonds10

About 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide

3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 42318379) has the molecular formula C32H33FN3O3+ and a molecular weight of 526.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID42318379
Molecular FormulaC32H33FN3O3+
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1
InChIInChI=1S/C32H32FN3O3/c33-29-12-10-26(11-13-29)27-6-4-7-28(22-27)32(37)36(24-30-8-1-2-14-34-30)23-25-5-3-9-31(21-25)39-20-17-35-15-18-38-19-16-35/h1-14,21-22H,15-20,23-24H2/p+1
InChIKeyQVDMHUIQUYDEFI-UHFFFAOYSA-O
XLogP4.02
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tirbanibulin
CID 23635314
N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
Biarylether amide quinoline, 4g
CID 44123769
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4f
CID 44472996
2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide (CID 42318379) is 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide is O=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1cccc(OCC[NH+]2CCOCC2)c1)Cc1ccccn1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is QVDMHUIQUYDEFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32FN3O3/c33-29-12-10-26(11-13-29)27-6-4-7-28(22-27)32(37)36(24-30-8-1-2-14-34-30)23-25-5-3-9-31(21-25)39-20-17-35-15-18-38-19-16-35/h1-14,21-22H,15-20,23-24H2/p+1.
What are the key properties of 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 526.63 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 42318379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).