4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide

C56H58FN9O6S — CID 87559634

IUPAC4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide
SMILESCC(C)CNCc1ccc(Oc2ccc(C(N)=O)cc2)nc1.NC(=O)c1ccc(Oc2ccc(CNCCc3cccs3)cn2)cc1.NC(=O)c1ccc(Oc2ccc(CNCc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C20H18FN3O2.C19H19N3O2S.C17H21N3O2/c21-17-6-1-14(2-7-17)11-23-12-15-3-10-19(24-13-15)26-18-8-4-16(5-9-18)20(22)25;20-19(23)15-4-6-16(7-5-15)24-18-8-3-14(13-22-18)12-21-10-9-17-2-1-11-25-17;1-12(2)9-19-10-13-3-8-16(20-11-13)22-15-6-4-14(5-7-15)17(18)21/h1-10,13,23H,11-12H2,(H2,22,25);1-8,11,13,21H,9-10,12H2,(H2,20,23);3-8,11-12,19H,9-10H2,1-2H3,(H2,18,21)
InChIKeyZUHLRBBVPBRIPM-UHFFFAOYSA-N
MW1004.20 g/mol
LogP9.49
Rot. Bonds22

About 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide

4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide (PubChem CID 87559634) has the molecular formula C56H58FN9O6S and a molecular weight of 1004.20 g/mol. Its IUPAC name is 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound Name4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide
PubChem CID87559634
Molecular FormulaC56H58FN9O6S
Molecular Weight1004.20 g/mol
Exact Mass1003.42
IUPAC Name4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide
SMILESCC(C)CNCc1ccc(Oc2ccc(C(N)=O)cc2)nc1.NC(=O)c1ccc(Oc2ccc(CNCCc3cccs3)cn2)cc1.NC(=O)c1ccc(Oc2ccc(CNCc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C20H18FN3O2.C19H19N3O2S.C17H21N3O2/c21-17-6-1-14(2-7-17)11-23-12-15-3-10-19(24-13-15)26-18-8-4-16(5-9-18)20(22)25;20-19(23)15-4-6-16(7-5-15)24-18-8-3-14(13-22-18)12-21-10-9-17-2-1-11-25-17;1-12(2)9-19-10-13-3-8-16(20-11-13)22-15-6-4-14(5-7-15)17(18)21/h1-10,13,23H,11-12H2,(H2,22,25);1-8,11,13,21H,9-10,12H2,(H2,20,23);3-8,11-12,19H,9-10H2,1-2H3,(H2,18,21)
InChIKeyZUHLRBBVPBRIPM-UHFFFAOYSA-N
XLogP9.49
TPSA231.72 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.20
LogP ≤ 59.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide with MolForge

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Related Compounds

4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 59730124
6-[2-chloro-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-3-carboxamide
CID 68746402
ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
CID 161325943
6-[4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-3-carbonitrile
CID 58878931
4-[[5-[(propan-2-ylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 80637430
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)urea
CID 60610907
6-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68752063
6-[4-[[(4-methoxyphenyl)methylamino]methyl]phenoxy]pyridine-3-carboxamide
CID 68745018
6-[4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68746496
5-[2-fluoro-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide
CID 59730219
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351472
3-[6-(4-fluorophenoxy)-3-pyridinyl]-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 55743890

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide?
The IUPAC name of 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide (CID 87559634) is 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide is CC(C)CNCc1ccc(Oc2ccc(C(N)=O)cc2)nc1.NC(=O)c1ccc(Oc2ccc(CNCCc3cccs3)cn2)cc1.NC(=O)c1ccc(Oc2ccc(CNCc3ccc(F)cc3)cn2)cc1.
What is the InChIKey of 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide?
The InChIKey is ZUHLRBBVPBRIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2.C19H19N3O2S.C17H21N3O2/c21-17-6-1-14(2-7-17)11-23-12-15-3-10-19(24-13-15)26-18-8-4-16(5-9-18)20(22)25;20-19(23)15-4-6-16(7-5-15)24-18-8-3-14(13-22-18)12-21-10-9-17-2-1-11-25-17;1-12(2)9-19-10-13-3-8-16(20-11-13)22-15-6-4-14(5-7-15)17(18)21/h1-10,13,23H,11-12H2,(H2,22,25);1-8,11,13,21H,9-10,12H2,(H2,20,23);3-8,11-12,19H,9-10H2,1-2H3,(H2,18,21).
What are the key properties of 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide?
4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide has a molecular weight of 1004.20 g/mol, XLogP of 9.49, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(4-fluorophenyl)methylamino]methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-methylpropylamino)methyl]-2-pyridinyl]oxy]benzamide;4-[[5-[(2-thiophen-2-ylethylamino)methyl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 87559634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).