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

C27H22F5NO3 — CID 58594294

IUPACpropan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCC(C)OC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F5NO3/c1-15(2)35-26(34)20-14-23(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/h3-13,15,20,25H,14H2,1-2H3/t20-,25?/m0/s1
InChIKeyJEYUGCVWDLHNRI-JINQPTGOSA-N
MW503.47 g/mol
LogP7.03
Rot. Bonds6

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

propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 58594294) has the molecular formula C27H22F5NO3 and a molecular weight of 503.47 g/mol. Its IUPAC name is propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID58594294
Molecular FormulaC27H22F5NO3
Molecular Weight503.47 g/mol
Exact Mass503.15
IUPAC Namepropan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESCC(C)OC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H22F5NO3/c1-15(2)35-26(34)20-14-23(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/h3-13,15,20,25H,14H2,1-2H3/t20-,25?/m0/s1
InChIKeyJEYUGCVWDLHNRI-JINQPTGOSA-N
XLogP7.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 58594294) is propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is CC(C)OC(=O)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is JEYUGCVWDLHNRI-JINQPTGOSA-N. The full InChI is InChI=1S/C27H22F5NO3/c1-15(2)35-26(34)20-14-23(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/h3-13,15,20,25H,14H2,1-2H3/t20-,25?/m0/s1.
What are the key properties of propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
propan-2-yl (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, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58594294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).