pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

C37H39F3N4O3 — CID 70030843

IUPACpyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OCc1ccncn1)c1ccccc1
InChIInChI=1S/C37H39F3N4O3/c1-36(28-8-3-2-4-9-28,24-34(45)47-25-31-16-20-41-26-42-31)19-7-21-44-22-17-30(18-23-44)43-35(46)33-11-6-5-10-32(33)27-12-14-29(15-13-27)37(38,39)40/h2-6,8-16,20,26,30H,7,17-19,21-25H2,1H3,(H,43,46)
InChIKeyCAUWGMYMJZNZFY-UHFFFAOYSA-N
MW644.74 g/mol
LogP7.23
Rot. Bonds12

About pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate

pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (PubChem CID 70030843) has the molecular formula C37H39F3N4O3 and a molecular weight of 644.74 g/mol. Its IUPAC name is pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.

Molecular Properties

Compound Namepyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
PubChem CID70030843
Molecular FormulaC37H39F3N4O3
Molecular Weight644.74 g/mol
Exact Mass644.30
IUPAC Namepyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
SMILESCC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OCc1ccncn1)c1ccccc1
InChIInChI=1S/C37H39F3N4O3/c1-36(28-8-3-2-4-9-28,24-34(45)47-25-31-16-20-41-26-42-31)19-7-21-44-22-17-30(18-23-44)43-35(46)33-11-6-5-10-32(33)27-12-14-29(15-13-27)37(38,39)40/h2-6,8-16,20,26,30H,7,17-19,21-25H2,1H3,(H,43,46)
InChIKeyCAUWGMYMJZNZFY-UHFFFAOYSA-N
XLogP7.23
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The IUPAC name of pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate (CID 70030843) is pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate.
What is the SMILES notation for pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The canonical SMILES for pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is CC(CCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)(CC(=O)OCc1ccncn1)c1ccccc1.
What is the InChIKey of pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
The InChIKey is CAUWGMYMJZNZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4O3/c1-36(28-8-3-2-4-9-28,24-34(45)47-25-31-16-20-41-26-42-31)19-7-21-44-22-17-30(18-23-44)43-35(46)33-11-6-5-10-32(33)27-12-14-29(15-13-27)37(38,39)40/h2-6,8-16,20,26,30H,7,17-19,21-25H2,1H3,(H,43,46).
What are the key properties of pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate?
pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate has a molecular weight of 644.74 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-ylmethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate is sourced from PubChem (CID 70030843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).