4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide

C29H31F3N4O2 — CID 18318120

IUPAC4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2ccccc2)c(/C=C/CNc2ccc(OC3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)25-18-23(9-11-27(25)38-24-12-15-35-16-13-24)36-14-4-7-21-17-22(28(33)34)8-10-26(21)37-19-20-5-2-1-3-6-20/h1-11,17-18,24,35-36H,12-16,19H2,(H3,33,34)/b7-4+
InChIKeyVXDBUCNJRFAHFV-QPJJXVBHSA-N
MW524.59 g/mol
LogP5.82
Rot. Bonds10

About 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide

4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 18318120) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
PubChem CID18318120
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2ccccc2)c(/C=C/CNc2ccc(OC3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)25-18-23(9-11-27(25)38-24-12-15-35-16-13-24)36-14-4-7-21-17-22(28(33)34)8-10-26(21)37-19-20-5-2-1-3-6-20/h1-11,17-18,24,35-36H,12-16,19H2,(H3,33,34)/b7-4+
InChIKeyVXDBUCNJRFAHFV-QPJJXVBHSA-N
XLogP5.82
TPSA92.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide (CID 18318120) is 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2ccccc2)c(/C=C/CNc2ccc(OC3CCNCC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is VXDBUCNJRFAHFV-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c30-29(31,32)25-18-23(9-11-27(25)38-24-12-15-35-16-13-24)36-14-4-7-21-17-22(28(33)34)8-10-26(21)37-19-20-5-2-1-3-6-20/h1-11,17-18,24,35-36H,12-16,19H2,(H3,33,34)/b7-4+.
What are the key properties of 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide?
4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 524.59 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-3-[(E)-3-[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 18318120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).