3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide

C26H27F3N4O — CID 18318152

IUPAC3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C26H27F3N4O/c27-26(28,29)23-15-21(7-8-24(23)34-22-9-11-32-12-10-22)33-16-17-3-1-4-18(13-17)19-5-2-6-20(14-19)25(30)31/h1-8,13-15,22,32-33H,9-12,16H2,(H3,30,31)
InChIKeyOZKRKCGCMMORQI-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.40
Rot. Bonds7

About 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide

3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide (PubChem CID 18318152) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
PubChem CID18318152
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C26H27F3N4O/c27-26(28,29)23-15-21(7-8-24(23)34-22-9-11-32-12-10-22)33-16-17-3-1-4-18(13-17)19-5-2-6-20(14-19)25(30)31/h1-8,13-15,22,32-33H,9-12,16H2,(H3,30,31)
InChIKeyOZKRKCGCMMORQI-UHFFFAOYSA-N
XLogP5.40
TPSA83.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid
CID 70167650
4-hydroxy-3-[(E)-3-(3-piperidin-4-yloxyanilino)prop-1-enyl]benzenecarboximidamide
CID 139942265
N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[3-piperidin-4-yloxy-2-(trifluoromethyl)phenyl]acetamide
CID 139942256
3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide
CID 59749372
4-piperidin-4-yloxy-3-(trifluoromethyl)benzonitrile
CID 90751429
4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 174518846
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
CID 10145884
3-cyclobutyloxy-N-[(3-fluorophenyl)methyl]-4-methoxyaniline
CID 91408824
4-benzylpiperidine;1H-indole-5-carboximidamide
CID 160594463

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide (CID 18318152) is 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
The InChIKey is OZKRKCGCMMORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c27-26(28,29)23-15-21(7-8-24(23)34-22-9-11-32-12-10-22)33-16-17-3-1-4-18(13-17)19-5-2-6-20(14-19)25(30)31/h1-8,13-15,22,32-33H,9-12,16H2,(H3,30,31).
What are the key properties of 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide?
3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide has a molecular weight of 468.52 g/mol, XLogP of 5.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 18318152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).