methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate

C24H26F3N3O6 — CID 130431510

IUPACmethyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H26F3N3O6/c1-34-21(31)14-28-22(32)15-2-8-18(9-3-15)35-19-10-4-16(5-11-19)29-23(33)30-17-6-12-20(13-7-17)36-24(25,26)27/h2-3,6-9,12-13,16,19H,4-5,10-11,14H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyFCILROPLXCPNKY-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.00
Rot. Bonds8

About methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate

methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate (PubChem CID 130431510) has the molecular formula C24H26F3N3O6 and a molecular weight of 509.48 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate
PubChem CID130431510
Molecular FormulaC24H26F3N3O6
Molecular Weight509.48 g/mol
Exact Mass509.18
IUPAC Namemethyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H26F3N3O6/c1-34-21(31)14-28-22(32)15-2-8-18(9-3-15)35-19-10-4-16(5-11-19)29-23(33)30-17-6-12-20(13-7-17)36-24(25,26)27/h2-3,6-9,12-13,16,19H,4-5,10-11,14H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyFCILROPLXCPNKY-UHFFFAOYSA-N
XLogP4.00
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate (CID 130431510) is methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate?
The InChIKey is FCILROPLXCPNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O6/c1-34-21(31)14-28-22(32)15-2-8-18(9-3-15)35-19-10-4-16(5-11-19)29-23(33)30-17-6-12-20(13-7-17)36-24(25,26)27/h2-3,6-9,12-13,16,19H,4-5,10-11,14H2,1H3,(H,28,32)(H2,29,30,33).
What are the key properties of methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate?
methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate has a molecular weight of 509.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoyl]amino]acetate is sourced from PubChem (CID 130431510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).