tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C31H36F3N5O4 — CID 71208998

IUPACtert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-16-13-21(14-17-39)20-7-9-23(10-8-20)37-28-36-19-24(31(32,33)34)26(38-28)12-11-25-22(6-5-15-35-25)18-27(40)42-4/h5-10,15,19,21H,11-14,16-18H2,1-4H3,(H,36,37,38)
InChIKeyVTVHJXYJYYVWHJ-UHFFFAOYSA-N
MW599.65 g/mol
LogP6.25
Rot. Bonds8

About tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71208998) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID71208998
Molecular FormulaC31H36F3N5O4
Molecular Weight599.65 g/mol
Exact Mass599.27
IUPAC Nametert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-16-13-21(14-17-39)20-7-9-23(10-8-20)37-28-36-19-24(31(32,33)34)26(38-28)12-11-25-22(6-5-15-35-25)18-27(40)42-4/h5-10,15,19,21H,11-14,16-18H2,1-4H3,(H,36,37,38)
InChIKeyVTVHJXYJYYVWHJ-UHFFFAOYSA-N
XLogP6.25
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71208998) is tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1cccnc1CCc1nc(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-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is VTVHJXYJYYVWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-16-13-21(14-17-39)20-7-9-23(10-8-20)37-28-36-19-24(31(32,33)34)26(38-28)12-11-25-22(6-5-15-35-25)18-27(40)42-4/h5-10,15,19,21H,11-14,16-18H2,1-4H3,(H,36,37,38).
What are the key properties of tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 599.65 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71208998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).