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

C21H18F3NO3 — CID 73438681

IUPACmethyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(C)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3/c1-20(19(27)28-2)17(14-9-6-10-15(11-14)21(22,23)24)16(12-25-20)18(26)13-7-4-3-5-8-13/h3-12,17,25H,1-2H3/t17-,20+/m0/s1
InChIKeyHRKICQFSMMVCMA-FXAWDEMLSA-N
MW389.37 g/mol
LogP4.09
Rot. Bonds4

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

methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate (PubChem CID 73438681) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
PubChem CID73438681
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Namemethyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1(C)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3/c1-20(19(27)28-2)17(14-9-6-10-15(11-14)21(22,23)24)16(12-25-20)18(26)13-7-4-3-5-8-13/h3-12,17,25H,1-2H3/t17-,20+/m0/s1
InChIKeyHRKICQFSMMVCMA-FXAWDEMLSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.09
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-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate (CID 73438681) is methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate is COC(=O)[C@]1(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-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
The InChIKey is HRKICQFSMMVCMA-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-20(19(27)28-2)17(14-9-6-10-15(11-14)21(22,23)24)16(12-25-20)18(26)13-7-4-3-5-8-13/h3-12,17,25H,1-2H3/t17-,20+/m0/s1.
What are the key properties of methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate?
methyl (2R,3S)-4-benzoyl-2-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 4.09, 4 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-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 73438681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).