5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C24H30F3N3O3 — CID 71466050

IUPAC5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCC(=O)N1CCOCC1
InChIInChI=1S/C24H30F3N3O3/c1-16-19(22(32)28-18-7-5-6-17(14-18)24(25,26)27)15-20(23(2,3)4)30(16)9-8-21(31)29-10-12-33-13-11-29/h5-7,14-15H,8-13H2,1-4H3,(H,28,32)
InChIKeyVDTIJADGSDUURJ-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.61
Rot. Bonds5

About 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 71466050) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID71466050
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCC(=O)N1CCOCC1
InChIInChI=1S/C24H30F3N3O3/c1-16-19(22(32)28-18-7-5-6-17(14-18)24(25,26)27)15-20(23(2,3)4)30(16)9-8-21(31)29-10-12-33-13-11-29/h5-7,14-15H,8-13H2,1-4H3,(H,28,32)
InChIKeyVDTIJADGSDUURJ-UHFFFAOYSA-N
XLogP4.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 71466050) is 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCC(=O)N1CCOCC1.
What is the InChIKey of 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is VDTIJADGSDUURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-16-19(22(32)28-18-7-5-6-17(14-18)24(25,26)27)15-20(23(2,3)4)30(16)9-8-21(31)29-10-12-33-13-11-29/h5-7,14-15H,8-13H2,1-4H3,(H,28,32).
What are the key properties of 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 71466050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).