tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C40H43F3N4O4S — CID 66586733

IUPACtert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H43F3N4O4S/c1-39(2,3)51-36(48)16-20-52-26-28-10-7-11-29(21-28)38(50)46-34-14-13-32(47-18-5-4-6-19-47)24-33(34)35-23-30(15-17-44-35)37(49)45-25-27-9-8-12-31(22-27)40(41,42)43/h7-15,17,21-24H,4-6,16,18-20,25-26H2,1-3H3,(H,45,49)(H,46,50)
InChIKeyACHISBBAOWEXGU-UHFFFAOYSA-N
MW732.87 g/mol
LogP8.90
Rot. Bonds12

About tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586733) has the molecular formula C40H43F3N4O4S and a molecular weight of 732.87 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586733
Molecular FormulaC40H43F3N4O4S
Molecular Weight732.87 g/mol
Exact Mass732.30
IUPAC Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H43F3N4O4S/c1-39(2,3)51-36(48)16-20-52-26-28-10-7-11-29(21-28)38(50)46-34-14-13-32(47-18-5-4-6-19-47)24-33(34)35-23-30(15-17-44-35)37(49)45-25-27-9-8-12-31(22-27)40(41,42)43/h7-15,17,21-24H,4-6,16,18-20,25-26H2,1-3H3,(H,45,49)(H,46,50)
InChIKeyACHISBBAOWEXGU-UHFFFAOYSA-N
XLogP8.90
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586733) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is ACHISBBAOWEXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N4O4S/c1-39(2,3)51-36(48)16-20-52-26-28-10-7-11-29(21-28)38(50)46-34-14-13-32(47-18-5-4-6-19-47)24-33(34)35-23-30(15-17-44-35)37(49)45-25-27-9-8-12-31(22-27)40(41,42)43/h7-15,17,21-24H,4-6,16,18-20,25-26H2,1-3H3,(H,45,49)(H,46,50).
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 732.87 g/mol, XLogP of 8.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).