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

C35H34F3N5O4S — CID 66586920

IUPACmethyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1
InChIInChI=1S/C35H34F3N5O4S/c1-47-31(44)13-16-48-22-23-7-5-9-25(17-23)33(45)42-30-12-11-28(43-14-3-2-4-15-43)19-29(30)34(46)41-27-20-39-32(40-21-27)24-8-6-10-26(18-24)35(36,37)38/h5-12,17-21H,2-4,13-16,22H2,1H3,(H,41,46)(H,42,45)
InChIKeyQFBNNYQNSPYPDW-UHFFFAOYSA-N
MW677.75 g/mol
LogP7.45
Rot. Bonds11

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

methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586920) has the molecular formula C35H34F3N5O4S and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586920
Molecular FormulaC35H34F3N5O4S
Molecular Weight677.75 g/mol
Exact Mass677.23
IUPAC Namemethyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1
InChIInChI=1S/C35H34F3N5O4S/c1-47-31(44)13-16-48-22-23-7-5-9-25(17-23)33(45)42-30-12-11-28(43-14-3-2-4-15-43)19-29(30)34(46)41-27-20-39-32(40-21-27)24-8-6-10-26(18-24)35(36,37)38/h5-12,17-21H,2-4,13-16,22H2,1H3,(H,41,46)(H,42,45)
InChIKeyQFBNNYQNSPYPDW-UHFFFAOYSA-N
XLogP7.45
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586920) is methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1.
What is the InChIKey of methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is QFBNNYQNSPYPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4S/c1-47-31(44)13-16-48-22-23-7-5-9-25(17-23)33(45)42-30-12-11-28(43-14-3-2-4-15-43)19-29(30)34(46)41-27-20-39-32(40-21-27)24-8-6-10-26(18-24)35(36,37)38/h5-12,17-21H,2-4,13-16,22H2,1H3,(H,41,46)(H,42,45).
What are the key properties of methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 677.75 g/mol, XLogP of 7.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).