tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C38H40F3N5O4S — CID 66588012

IUPACtert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C38H40F3N5O4S/c1-37(2,3)50-33(47)15-18-51-24-25-9-7-11-27(19-25)34(48)44-32-14-13-30(46-16-5-4-6-17-46)21-31(32)35(49)45-36-42-22-28(23-43-36)26-10-8-12-29(20-26)38(39,40)41/h7-14,19-23H,4-6,15-18,24H2,1-3H3,(H,44,48)(H,42,43,45,49)
InChIKeyQVIYEMIPEOTQST-UHFFFAOYSA-N
MW719.83 g/mol
LogP8.62
Rot. Bonds11

About tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66588012) has the molecular formula C38H40F3N5O4S and a molecular weight of 719.83 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66588012
Molecular FormulaC38H40F3N5O4S
Molecular Weight719.83 g/mol
Exact Mass719.28
IUPAC Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C38H40F3N5O4S/c1-37(2,3)50-33(47)15-18-51-24-25-9-7-11-27(19-25)34(48)44-32-14-13-30(46-16-5-4-6-17-46)21-31(32)35(49)45-36-42-22-28(23-43-36)26-10-8-12-29(20-26)38(39,40)41/h7-14,19-23H,4-6,15-18,24H2,1-3H3,(H,44,48)(H,42,43,45,49)
InChIKeyQVIYEMIPEOTQST-UHFFFAOYSA-N
XLogP8.62
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 58.62
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-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66588012) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is QVIYEMIPEOTQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O4S/c1-37(2,3)50-33(47)15-18-51-24-25-9-7-11-27(19-25)34(48)44-32-14-13-30(46-16-5-4-6-17-46)21-31(32)35(49)45-36-42-22-28(23-43-36)26-10-8-12-29(20-26)38(39,40)41/h7-14,19-23H,4-6,15-18,24H2,1-3H3,(H,44,48)(H,42,43,45,49).
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 719.83 g/mol, XLogP of 8.62, 11 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-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66588012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).