methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate

C24H24F3NO3 — CID 56588549

IUPACmethyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3NO3/c1-15(2)13-23(22(30)31-3)20(17-10-7-11-18(12-17)24(25,26)27)19(14-28-23)21(29)16-8-5-4-6-9-16/h4-12,14-15,20,28H,13H2,1-3H3/t20-,23+/m0/s1
InChIKeyAYUPDAXUOWCMJK-NZQKXSOJSA-N
MW431.45 g/mol
LogP5.12
Rot. Bonds6

About methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate

methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate (PubChem CID 56588549) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
PubChem CID56588549
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Namemethyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(CC(C)C)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3NO3/c1-15(2)13-23(22(30)31-3)20(17-10-7-11-18(12-17)24(25,26)27)19(14-28-23)21(29)16-8-5-4-6-9-16/h4-12,14-15,20,28H,13H2,1-3H3/t20-,23+/m0/s1
InChIKeyAYUPDAXUOWCMJK-NZQKXSOJSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate (CID 56588549) is methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate is COC(=O)[C@]1(CC(C)C)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
The InChIKey is AYUPDAXUOWCMJK-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-15(2)13-23(22(30)31-3)20(17-10-7-11-18(12-17)24(25,26)27)19(14-28-23)21(29)16-8-5-4-6-9-16/h4-12,14-15,20,28H,13H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-benzoyl-2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 56588549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).