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

C38H42F3N5O3S — CID 66586735

IUPACtert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C38H42F3N5O3S/c1-37(2,3)49-35(47)15-18-50-24-27-10-7-11-28(19-27)36(48)45-32-14-13-30(46-16-5-4-6-17-46)21-31(32)33-22-34(44-25-43-33)42-23-26-9-8-12-29(20-26)38(39,40)41/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,45,48)(H,42,43,44)
InChIKeyPIJOCAMHYUVAQB-UHFFFAOYSA-N
MW705.85 g/mol
LogP8.98
Rot. Bonds12

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

tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586735) has the molecular formula C38H42F3N5O3S and a molecular weight of 705.85 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
PubChem CID66586735
Molecular FormulaC38H42F3N5O3S
Molecular Weight705.85 g/mol
Exact Mass705.30
IUPAC Nametert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1
InChIInChI=1S/C38H42F3N5O3S/c1-37(2,3)49-35(47)15-18-50-24-27-10-7-11-28(19-27)36(48)45-32-14-13-30(46-16-5-4-6-17-46)21-31(32)33-22-34(44-25-43-33)42-23-26-9-8-12-29(20-26)38(39,40)41/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,45,48)(H,42,43,44)
InChIKeyPIJOCAMHYUVAQB-UHFFFAOYSA-N
XLogP8.98
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 58.98
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-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586735) is tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ncn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
The InChIKey is PIJOCAMHYUVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O3S/c1-37(2,3)49-35(47)15-18-50-24-27-10-7-11-28(19-27)36(48)45-32-14-13-30(46-16-5-4-6-17-46)21-31(32)33-22-34(44-25-43-33)42-23-26-9-8-12-29(20-26)38(39,40)41/h7-14,19-22,25H,4-6,15-18,23-24H2,1-3H3,(H,45,48)(H,42,43,44).
What are the key properties of tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?
tert-butyl 3-[[3-[[4-piperidin-1-yl-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 705.85 g/mol, XLogP of 8.98, 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-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).