tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C35H46BrFN4O5 — CID 156710314

IUPACtert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)cc4)C4CC4)C3)ccc2F)CC1
InChIInChI=1S/C35H46BrFN4O5/c1-34(2,3)46-33(44)39-19-17-38(18-20-39)32(43)35(4,5)45-30-21-28(14-15-29(30)37)40-16-6-7-25(23-40)31(42)41(27-12-13-27)22-24-8-10-26(36)11-9-24/h8-11,14-15,21,25,27H,6-7,12-13,16-20,22-23H2,1-5H3/t25-/m1/s1
InChIKeyHGLTZJGGSLJMOH-RUZDIDTESA-N
MW701.68 g/mol
LogP6.23
Rot. Bonds8

About tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 156710314) has the molecular formula C35H46BrFN4O5 and a molecular weight of 701.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID156710314
Molecular FormulaC35H46BrFN4O5
Molecular Weight701.68 g/mol
Exact Mass700.26
IUPAC Nametert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)cc4)C4CC4)C3)ccc2F)CC1
InChIInChI=1S/C35H46BrFN4O5/c1-34(2,3)46-33(44)39-19-17-38(18-20-39)32(43)35(4,5)45-30-21-28(14-15-29(30)37)40-16-6-7-25(23-40)31(42)41(27-12-13-27)22-24-8-10-26(36)11-9-24/h8-11,14-15,21,25,27H,6-7,12-13,16-20,22-23H2,1-5H3/t25-/m1/s1
InChIKeyHGLTZJGGSLJMOH-RUZDIDTESA-N
XLogP6.23
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 156710314) is tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)cc4)C4CC4)C3)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is HGLTZJGGSLJMOH-RUZDIDTESA-N. The full InChI is InChI=1S/C35H46BrFN4O5/c1-34(2,3)46-33(44)39-19-17-38(18-20-39)32(43)35(4,5)45-30-21-28(14-15-29(30)37)40-16-6-7-25(23-40)31(42)41(27-12-13-27)22-24-8-10-26(36)11-9-24/h8-11,14-15,21,25,27H,6-7,12-13,16-20,22-23H2,1-5H3/t25-/m1/s1.
What are the key properties of tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 701.68 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156710314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).