4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

C27H27F4N5O4 — CID 68791138

IUPAC4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(OC(F)(F)F)c3)c(C(=O)N3CCC(CCN)CC3)cc2F)cc1
InChIInChI=1S/C27H27F4N5O4/c28-22-15-21(26(37)36-12-9-16(8-11-32)10-13-36)24(39-19-2-1-3-20(14-19)40-27(29,30)31)35-25(22)38-18-6-4-17(5-7-18)23(33)34/h1-7,14-16H,8-13,32H2,(H3,33,34)
InChIKeyBLHSYHLZNGQXDA-UHFFFAOYSA-N
MW561.54 g/mol
LogP5.19
Rot. Bonds9

About 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 68791138) has the molecular formula C27H27F4N5O4 and a molecular weight of 561.54 g/mol. Its IUPAC name is 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID68791138
Molecular FormulaC27H27F4N5O4
Molecular Weight561.54 g/mol
Exact Mass561.20
IUPAC Name4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(OC(F)(F)F)c3)c(C(=O)N3CCC(CCN)CC3)cc2F)cc1
InChIInChI=1S/C27H27F4N5O4/c28-22-15-21(26(37)36-12-9-16(8-11-32)10-13-36)24(39-19-2-1-3-20(14-19)40-27(29,30)31)35-25(22)38-18-6-4-17(5-7-18)23(33)34/h1-7,14-16H,8-13,32H2,(H3,33,34)
InChIKeyBLHSYHLZNGQXDA-UHFFFAOYSA-N
XLogP5.19
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate
CID 66818469
4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
4-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzamide
CID 67169178
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(2-phenylethoxy)phenoxy]benzamide
CID 141280450
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
[4-(2-aminoethyl)piperidin-1-yl]-(2-phenoxy-6-propan-2-yloxy-4-pyridinyl)methanone
CID 141280408
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67222724
ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818346
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (CID 68791138) is 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2nc(Oc3cccc(OC(F)(F)F)c3)c(C(=O)N3CCC(CCN)CC3)cc2F)cc1.
What is the InChIKey of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is BLHSYHLZNGQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O4/c28-22-15-21(26(37)36-12-9-16(8-11-32)10-13-36)24(39-19-2-1-3-20(14-19)40-27(29,30)31)35-25(22)38-18-6-4-17(5-7-18)23(33)34/h1-7,14-16H,8-13,32H2,(H3,33,34).
What are the key properties of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 561.54 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 68791138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).