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

C39H44F3N5O3S — CID 66588118

IUPACtert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(Nc1cc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H44F3N5O3S/c1-26(28-11-9-13-30(21-28)39(40,41)42)45-35-23-34(43-25-44-35)32-22-31(47-17-6-5-7-18-47)14-15-33(32)46-37(49)29-12-8-10-27(20-29)24-51-19-16-36(48)50-38(2,3)4/h8-15,20-23,25-26H,5-7,16-19,24H2,1-4H3,(H,46,49)(H,43,44,45)
InChIKeyARIVCPJQMGNBNQ-UHFFFAOYSA-N
MW719.87 g/mol
LogP9.54
Rot. Bonds12

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

tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66588118) has the molecular formula C39H44F3N5O3S and a molecular weight of 719.87 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66588118
Molecular FormulaC39H44F3N5O3S
Molecular Weight719.87 g/mol
Exact Mass719.31
IUPAC Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(Nc1cc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C39H44F3N5O3S/c1-26(28-11-9-13-30(21-28)39(40,41)42)45-35-23-34(43-25-44-35)32-22-31(47-17-6-5-7-18-47)14-15-33(32)46-37(49)29-12-8-10-27(20-29)24-51-19-16-36(48)50-38(2,3)4/h8-15,20-23,25-26H,5-7,16-19,24H2,1-4H3,(H,46,49)(H,43,44,45)
InChIKeyARIVCPJQMGNBNQ-UHFFFAOYSA-N
XLogP9.54
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 59.54
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-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66588118) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(Nc1cc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)ncn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is ARIVCPJQMGNBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N5O3S/c1-26(28-11-9-13-30(21-28)39(40,41)42)45-35-23-34(43-25-44-35)32-22-31(47-17-6-5-7-18-47)14-15-33(32)46-37(49)29-12-8-10-27(20-29)24-51-19-16-36(48)50-38(2,3)4/h8-15,20-23,25-26H,5-7,16-19,24H2,1-4H3,(H,46,49)(H,43,44,45).
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 719.87 g/mol, XLogP of 9.54, 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-[6-[1-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66588118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).