tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C33H39F3N4O4 — CID 71209279

IUPACtert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H39F3N4O4/c1-21(29(41)43-5)26-9-7-6-8-24(26)12-15-28-27(33(34,35)36)20-37-30(39-28)38-25-13-10-22(11-14-25)23-16-18-40(19-17-23)31(42)44-32(2,3)4/h6-11,13-14,20-21,23H,12,15-19H2,1-5H3,(H,37,38,39)
InChIKeyKVJTXXSUVYZRRX-UHFFFAOYSA-N
MW612.69 g/mol
LogP7.42
Rot. Bonds8

About tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71209279) has the molecular formula C33H39F3N4O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID71209279
Molecular FormulaC33H39F3N4O4
Molecular Weight612.69 g/mol
Exact Mass612.29
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)C(C)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H39F3N4O4/c1-21(29(41)43-5)26-9-7-6-8-24(26)12-15-28-27(33(34,35)36)20-37-30(39-28)38-25-13-10-22(11-14-25)23-16-18-40(19-17-23)31(42)44-32(2,3)4/h6-11,13-14,20-21,23H,12,15-19H2,1-5H3,(H,37,38,39)
InChIKeyKVJTXXSUVYZRRX-UHFFFAOYSA-N
XLogP7.42
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71209279) is tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)C(C)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is KVJTXXSUVYZRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O4/c1-21(29(41)43-5)26-9-7-6-8-24(26)12-15-28-27(33(34,35)36)20-37-30(39-28)38-25-13-10-22(11-14-25)23-16-18-40(19-17-23)31(42)44-32(2,3)4/h6-11,13-14,20-21,23H,12,15-19H2,1-5H3,(H,37,38,39).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 612.69 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71209279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).