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

C39H41F3N4O5S — CID 66586738

IUPACtert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C39H41F3N4O5S/c1-38(2,3)51-35(47)13-19-52-25-27-7-4-8-28(20-27)37(49)45-33-11-10-31(46-15-17-50-18-16-46)23-32(33)34-22-29(12-14-43-34)36(48)44-24-26-6-5-9-30(21-26)39(40,41)42/h4-12,14,20-23H,13,15-19,24-25H2,1-3H3,(H,44,48)(H,45,49)
InChIKeyBSAOCEWUUDMOLC-UHFFFAOYSA-N
MW734.84 g/mol
LogP7.75
Rot. Bonds12

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

tert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586738) has the molecular formula C39H41F3N4O5S and a molecular weight of 734.84 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586738
Molecular FormulaC39H41F3N4O5S
Molecular Weight734.84 g/mol
Exact Mass734.27
IUPAC Nametert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C39H41F3N4O5S/c1-38(2,3)51-35(47)13-19-52-25-27-7-4-8-28(20-27)37(49)45-33-11-10-31(46-15-17-50-18-16-46)23-32(33)34-22-29(12-14-43-34)36(48)44-24-26-6-5-9-30(21-26)39(40,41)42/h4-12,14,20-23H,13,15-19,24-25H2,1-3H3,(H,44,48)(H,45,49)
InChIKeyBSAOCEWUUDMOLC-UHFFFAOYSA-N
XLogP7.75
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 57.75
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-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586738) is tert-butyl 3-[[3-[[4-morpholin-4-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-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is BSAOCEWUUDMOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N4O5S/c1-38(2,3)51-35(47)13-19-52-25-27-7-4-8-28(20-27)37(49)45-33-11-10-31(46-15-17-50-18-16-46)23-32(33)34-22-29(12-14-43-34)36(48)44-24-26-6-5-9-30(21-26)39(40,41)42/h4-12,14,20-23H,13,15-19,24-25H2,1-3H3,(H,44,48)(H,45,49).
What are the key properties of tert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 734.84 g/mol, XLogP of 7.75, 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-morpholin-4-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).