methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate

C25H19ClF3NO3 — CID 23596520

IUPACmethyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19ClF3NO3/c1-32-24(31)20-14-22(19-4-2-3-5-21(19)26)30-23(20)17-8-6-15(7-9-17)16-10-12-18(13-11-16)33-25(27,28)29/h2-13,20,23H,14H2,1H3
InChIKeyNHLADGNGWUPEFI-UHFFFAOYSA-N
MW473.88 g/mol
LogP6.63
Rot. Bonds5

About methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate

methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 23596520) has the molecular formula C25H19ClF3NO3 and a molecular weight of 473.88 g/mol. Its IUPAC name is methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID23596520
Molecular FormulaC25H19ClF3NO3
Molecular Weight473.88 g/mol
Exact Mass473.10
IUPAC Namemethyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H19ClF3NO3/c1-32-24(31)20-14-22(19-4-2-3-5-21(19)26)30-23(20)17-8-6-15(7-9-17)16-10-12-18(13-11-16)33-25(27,28)29/h2-13,20,23H,14H2,1H3
InChIKeyNHLADGNGWUPEFI-UHFFFAOYSA-N
XLogP6.63
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 9823158
(2R)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009788
5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carbonitrile
CID 12039876
5-(2-chlorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 18335727
2-[4-[4-[5-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone
CID 18335734
2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone
CID 18398194
2-(2-chlorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4H-1,3-oxazol-5-one
CID 23596442
5-(2-chloro-6-fluorophenyl)-3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 23596500
5-(2-chlorophenyl)-3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 23596502
methyl 5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 23596521
3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 58594291
propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 58594293

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 23596520) is methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is COC(=O)C1CC(c2ccccc2Cl)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is NHLADGNGWUPEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3NO3/c1-32-24(31)20-14-22(19-4-2-3-5-21(19)26)30-23(20)17-8-6-15(7-9-17)16-10-12-18(13-11-16)33-25(27,28)29/h2-13,20,23H,14H2,1H3.
What are the key properties of methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 473.88 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 23596520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).