3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide

C29H31F3N4O2 — CID 139942343

IUPAC3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C\CN(Cc2ccccc2)c2cccc(OC3CCNCC3)c2C(F)(F)F)c1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)27-24(9-4-10-26(27)38-23-13-15-35-16-14-23)36(19-20-6-2-1-3-7-20)17-5-8-21-18-22(28(33)34)11-12-25(21)37/h1-12,18,23,35,37H,13-17,19H2,(H3,33,34)/b8-5-
InChIKeyXNMVVTPNNVUSNC-YVMONPNESA-N
MW524.59 g/mol
LogP5.55
Rot. Bonds9

About 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide

3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide (PubChem CID 139942343) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
PubChem CID139942343
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C\CN(Cc2ccccc2)c2cccc(OC3CCNCC3)c2C(F)(F)F)c1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)27-24(9-4-10-26(27)38-23-13-15-35-16-14-23)36(19-20-6-2-1-3-7-20)17-5-8-21-18-22(28(33)34)11-12-25(21)37/h1-12,18,23,35,37H,13-17,19H2,(H3,33,34)/b8-5-
InChIKeyXNMVVTPNNVUSNC-YVMONPNESA-N
XLogP5.55
TPSA94.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide (CID 139942343) is 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(/C=C\CN(Cc2ccccc2)c2cccc(OC3CCNCC3)c2C(F)(F)F)c1.
What is the InChIKey of 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
The InChIKey is XNMVVTPNNVUSNC-YVMONPNESA-N. The full InChI is InChI=1S/C29H31F3N4O2/c30-29(31,32)27-24(9-4-10-26(27)38-23-13-15-35-16-14-23)36(19-20-6-2-1-3-7-20)17-5-8-21-18-22(28(33)34)11-12-25(21)37/h1-12,18,23,35,37H,13-17,19H2,(H3,33,34)/b8-5-.
What are the key properties of 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide?
3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide has a molecular weight of 524.59 g/mol, XLogP of 5.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide is sourced from PubChem (CID 139942343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).