2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid

C32H38F6N6O6 — CID 146217774

IUPAC2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCC1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)O
InChIInChI=1S/C32H38F6N6O6/c33-31(34,35)21-6-4-20(5-7-21)10-14-39-28(48)23-13-17-44(23)25-18-24(41-30(42-25)32(36,37)38)43-15-11-19(12-16-43)2-1-3-26(45)40-22(29(49)50)8-9-27(46)47/h4-7,18-19,22-23H,1-3,8-17H2,(H,39,48)(H,40,45)(H,46,47)(H,49,50)
InChIKeyALUZGQMZZRLREX-UHFFFAOYSA-N
MW716.68 g/mol
LogP4.27
Rot. Bonds15

About 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid

2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid (PubChem CID 146217774) has the molecular formula C32H38F6N6O6 and a molecular weight of 716.68 g/mol. Its IUPAC name is 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid
PubChem CID146217774
Molecular FormulaC32H38F6N6O6
Molecular Weight716.68 g/mol
Exact Mass716.28
IUPAC Name2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCC1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)O
InChIInChI=1S/C32H38F6N6O6/c33-31(34,35)21-6-4-20(5-7-21)10-14-39-28(48)23-13-17-44(23)25-18-24(41-30(42-25)32(36,37)38)43-15-11-19(12-16-43)2-1-3-26(45)40-22(29(49)50)8-9-27(46)47/h4-7,18-19,22-23H,1-3,8-17H2,(H,39,48)(H,40,45)(H,46,47)(H,49,50)
InChIKeyALUZGQMZZRLREX-UHFFFAOYSA-N
XLogP4.27
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.68
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid?
The IUPAC name of 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid (CID 146217774) is 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid?
The canonical SMILES for 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)CCCC1CCN(c2cc(N3CCC3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)O.
What is the InChIKey of 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid?
The InChIKey is ALUZGQMZZRLREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F6N6O6/c33-31(34,35)21-6-4-20(5-7-21)10-14-39-28(48)23-13-17-44(23)25-18-24(41-30(42-25)32(36,37)38)43-15-11-19(12-16-43)2-1-3-26(45)40-22(29(49)50)8-9-27(46)47/h4-7,18-19,22-23H,1-3,8-17H2,(H,39,48)(H,40,45)(H,46,47)(H,49,50).
What are the key properties of 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid?
2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid has a molecular weight of 716.68 g/mol, XLogP of 4.27, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid is sourced from PubChem (CID 146217774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).