ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate

C43H41F3N4O5S — CID 66588122

IUPACethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C43H41F3N4O5S/c1-2-54-40(51)27-55-35-13-8-14-36(25-35)56-28-30-10-6-11-31(21-30)42(53)49-38-16-15-34(50-19-4-3-5-20-50)24-37(38)39-23-32(17-18-47-39)41(52)48-26-29-9-7-12-33(22-29)43(44,45)46/h6-18,21-25H,2-5,19-20,26-28H2,1H3,(H,48,52)(H,49,53)
InChIKeyRXGDWEXOJUVVLB-UHFFFAOYSA-N
MW782.88 g/mol
LogP9.17
Rot. Bonds14

About ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate

ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate (PubChem CID 66588122) has the molecular formula C43H41F3N4O5S and a molecular weight of 782.88 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate
PubChem CID66588122
Molecular FormulaC43H41F3N4O5S
Molecular Weight782.88 g/mol
Exact Mass782.27
IUPAC Nameethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1
InChIInChI=1S/C43H41F3N4O5S/c1-2-54-40(51)27-55-35-13-8-14-36(25-35)56-28-30-10-6-11-31(21-30)42(53)49-38-16-15-34(50-19-4-3-5-20-50)24-37(38)39-23-32(17-18-47-39)41(52)48-26-29-9-7-12-33(22-29)43(44,45)46/h6-18,21-25H,2-5,19-20,26-28H2,1H3,(H,48,52)(H,49,53)
InChIKeyRXGDWEXOJUVVLB-UHFFFAOYSA-N
XLogP9.17
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate (CID 66588122) is ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate is CCOC(=O)COc1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)c1.
What is the InChIKey of ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate?
The InChIKey is RXGDWEXOJUVVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41F3N4O5S/c1-2-54-40(51)27-55-35-13-8-14-36(25-35)56-28-30-10-6-11-31(21-30)42(53)49-38-16-15-34(50-19-4-3-5-20-50)24-37(38)39-23-32(17-18-47-39)41(52)48-26-29-9-7-12-33(22-29)43(44,45)46/h6-18,21-25H,2-5,19-20,26-28H2,1H3,(H,48,52)(H,49,53).
What are the key properties of ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate?
ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate has a molecular weight of 782.88 g/mol, XLogP of 9.17, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 66588122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).