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

C27H22F5NO3 — CID 58594293

IUPACpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCCCOC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F5NO3/c1-2-14-35-26(34)20-15-23(24-21(28)4-3-5-22(24)29)33-25(20)18-8-6-16(7-9-18)17-10-12-19(13-11-17)36-27(30,31)32/h3-13,20,25H,2,14-15H2,1H3/t20-,25?/m0/s1
InChIKeyIBHOOWHJWDQBJE-JINQPTGOSA-N
MW503.47 g/mol
LogP7.03
Rot. Bonds7

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

propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 58594293) has the molecular formula C27H22F5NO3 and a molecular weight of 503.47 g/mol. Its IUPAC name is propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID58594293
Molecular FormulaC27H22F5NO3
Molecular Weight503.47 g/mol
Exact Mass503.15
IUPAC Namepropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCCCOC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F5NO3/c1-2-14-35-26(34)20-15-23(24-21(28)4-3-5-22(24)29)33-25(20)18-8-6-16(7-9-18)17-10-12-19(13-11-17)36-27(30,31)32/h3-13,20,25H,2,14-15H2,1H3/t20-,25?/m0/s1
InChIKeyIBHOOWHJWDQBJE-JINQPTGOSA-N
XLogP7.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-Difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 9844972
2-(2,6-Difluorophenyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 9868418
4-[4-[4-(Difluoromethoxy)phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 9909005
5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 10173464
[4-[4-[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] ethyl carbonate
CID 10971914
5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 11212223
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4'-(trifluoromethoxy)-1,1'-biphenyl-4-yl]-4,5-dihydro-1,3-oxazole
CID 11607562
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 11607563
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009786
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009790
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,2,2-trifluoroethenoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009791
5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole
CID 12979400

Frequently Asked Questions

What is the IUPAC name of propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 58594293) is propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is CCCOC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is IBHOOWHJWDQBJE-JINQPTGOSA-N. The full InChI is InChI=1S/C27H22F5NO3/c1-2-14-35-26(34)20-15-23(24-21(28)4-3-5-22(24)29)33-25(20)18-8-6-16(7-9-18)17-10-12-19(13-11-17)36-27(30,31)32/h3-13,20,25H,2,14-15H2,1H3/t20-,25?/m0/s1.
What are the key properties of propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 503.47 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58594293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).