tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C39H42F3N5O4S — CID 66586747

IUPACtert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)ccn2)c1
InChIInChI=1S/C39H42F3N5O4S/c1-38(2,3)51-35(48)15-19-52-25-26-8-7-9-28(20-26)37(50)46-32-12-11-30(47-17-5-4-6-18-47)22-31(32)33-21-29(14-16-43-33)36(49)45-24-27-10-13-34(44-23-27)39(40,41)42/h7-14,16,20-23H,4-6,15,17-19,24-25H2,1-3H3,(H,45,49)(H,46,50)
InChIKeyQQBJSIFGIXMITA-UHFFFAOYSA-N
MW733.86 g/mol
LogP8.30
Rot. Bonds12

About tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586747) has the molecular formula C39H42F3N5O4S and a molecular weight of 733.86 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586747
Molecular FormulaC39H42F3N5O4S
Molecular Weight733.86 g/mol
Exact Mass733.29
IUPAC Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)ccn2)c1
InChIInChI=1S/C39H42F3N5O4S/c1-38(2,3)51-35(48)15-19-52-25-26-8-7-9-28(20-26)37(50)46-32-12-11-30(47-17-5-4-6-18-47)22-31(32)33-21-29(14-16-43-33)36(49)45-24-27-10-13-34(44-23-27)39(40,41)42/h7-14,16,20-23H,4-6,15,17-19,24-25H2,1-3H3,(H,45,49)(H,46,50)
InChIKeyQQBJSIFGIXMITA-UHFFFAOYSA-N
XLogP8.30
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586747) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is QQBJSIFGIXMITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O4S/c1-38(2,3)51-35(48)15-19-52-25-26-8-7-9-28(20-26)37(50)46-32-12-11-30(47-17-5-4-6-18-47)22-31(32)33-21-29(14-16-43-33)36(49)45-24-27-10-13-34(44-23-27)39(40,41)42/h7-14,16,20-23H,4-6,15,17-19,24-25H2,1-3H3,(H,45,49)(H,46,50).
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 733.86 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).