ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate

C48H44F6N8O6S2 — CID 123832619

IUPACethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate
SMILESCCOC(=O)C(OC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(F)c(F)c4F)cc3)s2)CC1
InChIInChI=1S/C48H44F6N8O6S2/c1-2-67-46(64)45(62-19-15-29(16-20-62)44-56-24-38(70-44)26-3-7-31(8-4-26)57-47(65)59-36-12-11-33(50)40(53)41(36)54)68-39(63)25-61-17-13-28(14-18-61)43-55-23-37(69-43)27-5-9-32(10-6-27)58-48(66)60-42-34(51)21-30(49)22-35(42)52/h3-12,21-24,28-29,45H,2,13-20,25H2,1H3,(H2,57,59,65)(H2,58,60,66)
InChIKeyNMISVLQSBXFBOO-UHFFFAOYSA-N
MW1007.05 g/mol
LogP10.55
Rot. Bonds14

About ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate

ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate (PubChem CID 123832619) has the molecular formula C48H44F6N8O6S2 and a molecular weight of 1007.05 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate
PubChem CID123832619
Molecular FormulaC48H44F6N8O6S2
Molecular Weight1007.05 g/mol
Exact Mass1006.27
IUPAC Nameethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate
SMILESCCOC(=O)C(OC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(F)c(F)c4F)cc3)s2)CC1
InChIInChI=1S/C48H44F6N8O6S2/c1-2-67-46(64)45(62-19-15-29(16-20-62)44-56-24-38(70-44)26-3-7-31(8-4-26)57-47(65)59-36-12-11-33(50)40(53)41(36)54)68-39(63)25-61-17-13-28(14-18-61)43-55-23-37(69-43)27-5-9-32(10-6-27)58-48(66)60-42-34(51)21-30(49)22-35(42)52/h3-12,21-24,28-29,45H,2,13-20,25H2,1H3,(H2,57,59,65)(H2,58,60,66)
InChIKeyNMISVLQSBXFBOO-UHFFFAOYSA-N
XLogP10.55
TPSA167.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.05
LogP ≤ 510.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate with MolForge

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Related Compounds

[2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
CID 123256032
1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 66613411
ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate
CID 66610149
2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid
CID 66609480
methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610104
ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
CID 59825425
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66610995
1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
CID 66610504
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 108992547
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69452897
ethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate?
The IUPAC name of ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate (CID 123832619) is ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate is CCOC(=O)C(OC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccc(F)c(F)c4F)cc3)s2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate?
The InChIKey is NMISVLQSBXFBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F6N8O6S2/c1-2-67-46(64)45(62-19-15-29(16-20-62)44-56-24-38(70-44)26-3-7-31(8-4-26)57-47(65)59-36-12-11-33(50)40(53)41(36)54)68-39(63)25-61-17-13-28(14-18-61)43-55-23-37(69-43)27-5-9-32(10-6-27)58-48(66)60-42-34(51)21-30(49)22-35(42)52/h3-12,21-24,28-29,45H,2,13-20,25H2,1H3,(H2,57,59,65)(H2,58,60,66).
What are the key properties of ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate?
ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate has a molecular weight of 1007.05 g/mol, XLogP of 10.55, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate is sourced from PubChem (CID 123832619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).