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

C24H32F3N3O2 — CID 71465911

IUPAC5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCCN1CCOCC1
InChIInChI=1S/C24H32F3N3O2/c1-17-20(22(31)28-19-8-5-7-18(15-19)24(25,26)27)16-21(23(2,3)4)30(17)10-6-9-29-11-13-32-14-12-29/h5,7-8,15-16H,6,9-14H2,1-4H3,(H,28,31)
InChIKeyCFJVVGBJJLBPQF-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.09
Rot. Bonds6

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

5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 71465911) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID71465911
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC Name5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCCN1CCOCC1
InChIInChI=1S/C24H32F3N3O2/c1-17-20(22(31)28-19-8-5-7-18(15-19)24(25,26)27)16-21(23(2,3)4)30(17)10-6-9-29-11-13-32-14-12-29/h5,7-8,15-16H,6,9-14H2,1-4H3,(H,28,31)
InChIKeyCFJVVGBJJLBPQF-UHFFFAOYSA-N
XLogP5.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.09
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-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 71465911) is 5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCCN1CCOCC1.
What is the InChIKey of 5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is CFJVVGBJJLBPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-17-20(22(31)28-19-8-5-7-18(15-19)24(25,26)27)16-21(23(2,3)4)30(17)10-6-9-29-11-13-32-14-12-29/h5,7-8,15-16H,6,9-14H2,1-4H3,(H,28,31).
What are the key properties of 5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.09, 6 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-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 71465911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).