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

C26H21ClF3NO3 — CID 58594369

IUPACethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccccc2Cl)=N[C@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21ClF3NO3/c1-2-33-25(32)21-15-23(20-5-3-4-6-22(20)27)31-24(21)18-9-7-16(8-10-18)17-11-13-19(14-12-17)34-26(28,29)30/h3-14,21,24H,2,15H2,1H3/t21-,24-/m0/s1
InChIKeyKSCAMIOLTKOVLI-URXFXBBRSA-N
MW487.91 g/mol
LogP7.02
Rot. Bonds6

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

ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 58594369) has the molecular formula C26H21ClF3NO3 and a molecular weight of 487.91 g/mol. Its IUPAC name is ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID58594369
Molecular FormulaC26H21ClF3NO3
Molecular Weight487.91 g/mol
Exact Mass487.12
IUPAC Nameethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccccc2Cl)=N[C@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21ClF3NO3/c1-2-33-25(32)21-15-23(20-5-3-4-6-22(20)27)31-24(21)18-9-7-16(8-10-18)17-11-13-19(14-12-17)34-26(28,29)30/h3-14,21,24H,2,15H2,1H3/t21-,24-/m0/s1
InChIKeyKSCAMIOLTKOVLI-URXFXBBRSA-N
XLogP7.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 58594369) is ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is CCOC(=O)[C@H]1CC(c2ccccc2Cl)=N[C@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is KSCAMIOLTKOVLI-URXFXBBRSA-N. The full InChI is InChI=1S/C26H21ClF3NO3/c1-2-33-25(32)21-15-23(20-5-3-4-6-22(20)27)31-24(21)18-9-7-16(8-10-18)17-11-13-19(14-12-17)34-26(28,29)30/h3-14,21,24H,2,15H2,1H3/t21-,24-/m0/s1.
What are the key properties of ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 487.91 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58594369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).