5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

C26H31F6N3O4 — CID 73000370

IUPAC5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC(O)CN2CCOCC2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1CC1CCCO1
InChIInChI=1S/C26H31F6N3O4/c1-16-20(24(37)33-13-18(36)14-34-6-9-38-10-7-34)12-23(35(16)15-19-3-2-8-39-19)21-11-17(25(27,28)29)4-5-22(21)26(30,31)32/h4-5,11-12,18-19,36H,2-3,6-10,13-15H2,1H3,(H,33,37)
InChIKeyCMOBOAPFLSVIKU-UHFFFAOYSA-N
MW563.54 g/mol
LogP4.10
Rot. Bonds8

About 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 73000370) has the molecular formula C26H31F6N3O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID73000370
Molecular FormulaC26H31F6N3O4
Molecular Weight563.54 g/mol
Exact Mass563.22
IUPAC Name5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC(O)CN2CCOCC2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1CC1CCCO1
InChIInChI=1S/C26H31F6N3O4/c1-16-20(24(37)33-13-18(36)14-34-6-9-38-10-7-34)12-23(35(16)15-19-3-2-8-39-19)21-11-17(25(27,28)29)4-5-22(21)26(30,31)32/h4-5,11-12,18-19,36H,2-3,6-10,13-15H2,1H3,(H,33,37)
InChIKeyCMOBOAPFLSVIKU-UHFFFAOYSA-N
XLogP4.10
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (CID 73000370) is 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCC(O)CN2CCOCC2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1CC1CCCO1.
What is the InChIKey of 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is CMOBOAPFLSVIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N3O4/c1-16-20(24(37)33-13-18(36)14-34-6-9-38-10-7-34)12-23(35(16)15-19-3-2-8-39-19)21-11-17(25(27,28)29)4-5-22(21)26(30,31)32/h4-5,11-12,18-19,36H,2-3,6-10,13-15H2,1H3,(H,33,37).
What are the key properties of 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?
5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 563.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 73000370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).