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

C25H19ClF3NO3 — CID 58594364

IUPACmethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1CC(c2ccccc2Cl)=N[C@H]1c1ccc(-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/t20-,23-/m0/s1
InChIKeyNHLADGNGWUPEFI-REWPJTCUSA-N
MW473.88 g/mol
LogP6.63
Rot. Bonds5

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

methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 58594364) has the molecular formula C25H19ClF3NO3 and a molecular weight of 473.88 g/mol. Its IUPAC name is methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID58594364
Molecular FormulaC25H19ClF3NO3
Molecular Weight473.88 g/mol
Exact Mass473.10
IUPAC Namemethyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1CC(c2ccccc2Cl)=N[C@H]1c1ccc(-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/t20-,23-/m0/s1
InChIKeyNHLADGNGWUPEFI-REWPJTCUSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 58594364) is methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is COC(=O)[C@H]1CC(c2ccccc2Cl)=N[C@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is NHLADGNGWUPEFI-REWPJTCUSA-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/t20-,23-/m0/s1.
What are the key properties of methyl (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
methyl (2R,3S)-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 (2R,3S)-5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58594364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).