(2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate

C31H21ClF5NO3 — CID 58594302

IUPAC(2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1Cl)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H21ClF5NO3/c32-24-5-2-1-4-21(24)17-40-30(39)23-16-27(28-25(33)6-3-7-26(28)34)38-29(23)20-10-8-18(9-11-20)19-12-14-22(15-13-19)41-31(35,36)37/h1-15,23,29H,16-17H2/t23-,29?/m0/s1
InChIKeyTWYIVHFESCVGDZ-QASNXKAYSA-N
MW585.96 g/mol
LogP8.48
Rot. Bonds7

About (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate

(2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 58594302) has the molecular formula C31H21ClF5NO3 and a molecular weight of 585.96 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID58594302
Molecular FormulaC31H21ClF5NO3
Molecular Weight585.96 g/mol
Exact Mass585.11
IUPAC Name(2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1Cl)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H21ClF5NO3/c32-24-5-2-1-4-21(24)17-40-30(39)23-16-27(28-25(33)6-3-7-26(28)34)38-29(23)20-10-8-18(9-11-20)19-12-14-22(15-13-19)41-31(35,36)37/h1-15,23,29H,16-17H2/t23-,29?/m0/s1
InChIKeyTWYIVHFESCVGDZ-QASNXKAYSA-N
XLogP8.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 58594302) is (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is O=C(OCc1ccccc1Cl)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is TWYIVHFESCVGDZ-QASNXKAYSA-N. The full InChI is InChI=1S/C31H21ClF5NO3/c32-24-5-2-1-4-21(24)17-40-30(39)23-16-27(28-25(33)6-3-7-26(28)34)38-29(23)20-10-8-18(9-11-20)19-12-14-22(15-13-19)41-31(35,36)37/h1-15,23,29H,16-17H2/t23-,29?/m0/s1.
What are the key properties of (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
(2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 585.96 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58594302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).