ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate

C25H29ClF3N3O4 — CID 57343783

IUPACethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OC(CCNC(=O)NC2CCNCC2Cl)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H29ClF3N3O4/c1-2-35-23(33)17-5-9-19(10-6-17)36-22(16-3-7-18(8-4-16)25(27,28)29)12-14-31-24(34)32-21-11-13-30-15-20(21)26/h3-10,20-22,30H,2,11-15H2,1H3,(H2,31,32,34)
InChIKeyVPHLCMXLBWYBCG-UHFFFAOYSA-N
MW527.97 g/mol
LogP4.66
Rot. Bonds9

About ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate

ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate (PubChem CID 57343783) has the molecular formula C25H29ClF3N3O4 and a molecular weight of 527.97 g/mol. Its IUPAC name is ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate
PubChem CID57343783
Molecular FormulaC25H29ClF3N3O4
Molecular Weight527.97 g/mol
Exact Mass527.18
IUPAC Nameethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OC(CCNC(=O)NC2CCNCC2Cl)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H29ClF3N3O4/c1-2-35-23(33)17-5-9-19(10-6-17)36-22(16-3-7-18(8-4-16)25(27,28)29)12-14-31-24(34)32-21-11-13-30-15-20(21)26/h3-10,20-22,30H,2,11-15H2,1H3,(H2,31,32,34)
InChIKeyVPHLCMXLBWYBCG-UHFFFAOYSA-N
XLogP4.66
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.97
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate?
The IUPAC name of ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate (CID 57343783) is ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate?
The canonical SMILES for ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate is CCOC(=O)c1ccc(OC(CCNC(=O)NC2CCNCC2Cl)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate?
The InChIKey is VPHLCMXLBWYBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O4/c1-2-35-23(33)17-5-9-19(10-6-17)36-22(16-3-7-18(8-4-16)25(27,28)29)12-14-31-24(34)32-21-11-13-30-15-20(21)26/h3-10,20-22,30H,2,11-15H2,1H3,(H2,31,32,34).
What are the key properties of ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate?
ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate has a molecular weight of 527.97 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate is sourced from PubChem (CID 57343783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).