4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C22H27F4N3O3 — CID 139302190

IUPAC4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(O)(C(=O)NC(C)(C)C)C(F)(F)F)c(C)n2C)ccc1F
InChIInChI=1S/C22H27F4N3O3/c1-11-10-14(8-9-15(11)23)27-18(30)17-12(2)16(13(3)29(17)7)21(32,22(24,25)26)19(31)28-20(4,5)6/h8-10,32H,1-7H3,(H,27,30)(H,28,31)
InChIKeyUQVZAFPXMMNDNV-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.01
Rot. Bonds4

About 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 139302190) has the molecular formula C22H27F4N3O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID139302190
Molecular FormulaC22H27F4N3O3
Molecular Weight457.47 g/mol
Exact Mass457.20
IUPAC Name4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(O)(C(=O)NC(C)(C)C)C(F)(F)F)c(C)n2C)ccc1F
InChIInChI=1S/C22H27F4N3O3/c1-11-10-14(8-9-15(11)23)27-18(30)17-12(2)16(13(3)29(17)7)21(32,22(24,25)26)19(31)28-20(4,5)6/h8-10,32H,1-7H3,(H,27,30)(H,28,31)
InChIKeyUQVZAFPXMMNDNV-UHFFFAOYSA-N
XLogP4.01
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 139302190) is 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(O)(C(=O)NC(C)(C)C)C(F)(F)F)c(C)n2C)ccc1F.
What is the InChIKey of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is UQVZAFPXMMNDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N3O3/c1-11-10-14(8-9-15(11)23)27-18(30)17-12(2)16(13(3)29(17)7)21(32,22(24,25)26)19(31)28-20(4,5)6/h8-10,32H,1-7H3,(H,27,30)(H,28,31).
What are the key properties of 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 139302190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).