ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate

C25H25F3N4O3S — CID 66609201

IUPACethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C25H25F3N4O3S/c1-2-35-23(33)14-32-9-7-16(8-10-32)24-29-13-22(36-24)15-3-5-17(6-4-15)30-25(34)31-21-12-19(27)18(26)11-20(21)28/h3-6,11-13,16H,2,7-10,14H2,1H3,(H2,30,31,34)
InChIKeyAILFDEIQLULTAG-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.61
Rot. Bonds7

About ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate

ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate (PubChem CID 66609201) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
PubChem CID66609201
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Nameethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C25H25F3N4O3S/c1-2-35-23(33)14-32-9-7-16(8-10-32)24-29-13-22(36-24)15-3-5-17(6-4-15)30-25(34)31-21-12-19(27)18(26)11-20(21)28/h3-6,11-13,16H,2,7-10,14H2,1H3,(H2,30,31,34)
InChIKeyAILFDEIQLULTAG-UHFFFAOYSA-N
XLogP5.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate (CID 66609201) is ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The InChIKey is AILFDEIQLULTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-2-35-23(33)14-32-9-7-16(8-10-32)24-29-13-22(36-24)15-3-5-17(6-4-15)30-25(34)31-21-12-19(27)18(26)11-20(21)28/h3-6,11-13,16H,2,7-10,14H2,1H3,(H2,30,31,34).
What are the key properties of ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate has a molecular weight of 518.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 66609201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).