ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate

C31H36F3N5O2 — CID 137412748

IUPACethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate
SMILES[H]/N=C(\OCC)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCNCC5)cc4C)CCCC3)n2)c1C(F)(F)F
InChIInChI=1S/C31H36F3N5O2/c1-3-40-30(35)25-18-37-39(29(25)31(32,33)34)28-10-6-9-26(38-28)24-8-5-4-7-23(24)19-41-27-12-11-22(17-20(27)2)21-13-15-36-16-14-21/h6,9-12,17-18,21,35-36H,3-5,7-8,13-16,19H2,1-2H3/b35-30-
InChIKeyPKYDSVOAEHSZGW-GXVXDJONSA-N
MW567.66 g/mol
LogP6.83
Rot. Bonds8

About ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate

ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate (PubChem CID 137412748) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate.

Molecular Properties

Compound Nameethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate
PubChem CID137412748
Molecular FormulaC31H36F3N5O2
Molecular Weight567.66 g/mol
Exact Mass567.28
IUPAC Nameethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate
SMILES[H]/N=C(\OCC)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCNCC5)cc4C)CCCC3)n2)c1C(F)(F)F
InChIInChI=1S/C31H36F3N5O2/c1-3-40-30(35)25-18-37-39(29(25)31(32,33)34)28-10-6-9-26(38-28)24-8-5-4-7-23(24)19-41-27-12-11-22(17-20(27)2)21-13-15-36-16-14-21/h6,9-12,17-18,21,35-36H,3-5,7-8,13-16,19H2,1-2H3/b35-30-
InChIKeyPKYDSVOAEHSZGW-GXVXDJONSA-N
XLogP6.83
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate?
The IUPAC name of ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate (CID 137412748) is ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate.
What is the SMILES notation for ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate?
The canonical SMILES for ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate is [H]/N=C(\OCC)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCNCC5)cc4C)CCCC3)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate?
The InChIKey is PKYDSVOAEHSZGW-GXVXDJONSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-3-40-30(35)25-18-37-39(29(25)31(32,33)34)28-10-6-9-26(38-28)24-8-5-4-7-23(24)19-41-27-12-11-22(17-20(27)2)21-13-15-36-16-14-21/h6,9-12,17-18,21,35-36H,3-5,7-8,13-16,19H2,1-2H3/b35-30-.
What are the key properties of ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate?
ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate has a molecular weight of 567.66 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[(2-methyl-4-piperidin-4-ylphenoxy)methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboximidate is sourced from PubChem (CID 137412748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).