methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate

C22H28F3NO5 — CID 168967801

IUPACmethyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)CC(=O)N(C)C(c1ccc(C(F)(F)F)cc1)C1(C(=O)OC)CCCCC1
InChIInChI=1S/C22H28F3NO5/c1-4-31-18(28)14-17(27)26(2)19(15-8-10-16(11-9-15)22(23,24)25)21(20(29)30-3)12-6-5-7-13-21/h8-11,19H,4-7,12-14H2,1-3H3
InChIKeyOJFZDMHITNLWCX-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.28
Rot. Bonds7

About methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate

methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate (PubChem CID 168967801) has the molecular formula C22H28F3NO5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate
PubChem CID168967801
Molecular FormulaC22H28F3NO5
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Namemethyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)CC(=O)N(C)C(c1ccc(C(F)(F)F)cc1)C1(C(=O)OC)CCCCC1
InChIInChI=1S/C22H28F3NO5/c1-4-31-18(28)14-17(27)26(2)19(15-8-10-16(11-9-15)22(23,24)25)21(20(29)30-3)12-6-5-7-13-21/h8-11,19H,4-7,12-14H2,1-3H3
InChIKeyOJFZDMHITNLWCX-UHFFFAOYSA-N
XLogP4.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate (CID 168967801) is methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate is CCOC(=O)CC(=O)N(C)C(c1ccc(C(F)(F)F)cc1)C1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate?
The InChIKey is OJFZDMHITNLWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO5/c1-4-31-18(28)14-17(27)26(2)19(15-8-10-16(11-9-15)22(23,24)25)21(20(29)30-3)12-6-5-7-13-21/h8-11,19H,4-7,12-14H2,1-3H3.
What are the key properties of methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate?
methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3-ethoxy-3-oxopropanoyl)-methylamino]-[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 168967801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).