tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

C31H38F2N4O5S — CID 58199772

IUPACtert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(CCCc4ccc(O)c(F)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C31H38F2N4O5S/c1-31(2,3)42-30(39)36-15-13-24(14-16-36)37(43(4,40)41)20-22-8-5-9-23(17-22)29-26(33)19-34-28(35-29)10-6-7-21-11-12-27(38)25(32)18-21/h5,8-9,11-12,17-19,24,38H,6-7,10,13-16,20H2,1-4H3
InChIKeyXTELPNQYLMENQY-UHFFFAOYSA-N
MW616.73 g/mol
LogP5.46
Rot. Bonds9

About tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 58199772) has the molecular formula C31H38F2N4O5S and a molecular weight of 616.73 g/mol. Its IUPAC name is tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID58199772
Molecular FormulaC31H38F2N4O5S
Molecular Weight616.73 g/mol
Exact Mass616.25
IUPAC Nametert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(CCCc4ccc(O)c(F)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C31H38F2N4O5S/c1-31(2,3)42-30(39)36-15-13-24(14-16-36)37(43(4,40)41)20-22-8-5-9-23(17-22)29-26(33)19-34-28(35-29)10-6-7-21-11-12-27(38)25(32)18-21/h5,8-9,11-12,17-19,24,38H,6-7,10,13-16,20H2,1-4H3
InChIKeyXTELPNQYLMENQY-UHFFFAOYSA-N
XLogP5.46
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (CID 58199772) is tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(CCCc4ccc(O)c(F)c4)ncc3F)c2)S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is XTELPNQYLMENQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O5S/c1-31(2,3)42-30(39)36-15-13-24(14-16-36)37(43(4,40)41)20-22-8-5-9-23(17-22)29-26(33)19-34-28(35-29)10-6-7-21-11-12-27(38)25(32)18-21/h5,8-9,11-12,17-19,24,38H,6-7,10,13-16,20H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 616.73 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58199772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).