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

C33H26F5NO3 — CID 58594291

IUPAC3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESO=C(OCCCc1ccccc1)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H26F5NO3/c34-27-9-4-10-28(35)30(27)29-20-26(32(40)41-19-5-8-21-6-2-1-3-7-21)31(39-29)24-13-11-22(12-14-24)23-15-17-25(18-16-23)42-33(36,37)38/h1-4,6-7,9-18,26,31H,5,8,19-20H2/t26-,31?/m0/s1
InChIKeyBGKRXTYUTGADOM-PAMMARIWSA-N
MW579.57 g/mol
LogP8.26
Rot. Bonds9

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

3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (PubChem CID 58594291) has the molecular formula C33H26F5NO3 and a molecular weight of 579.57 g/mol. Its IUPAC name is 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
PubChem CID58594291
Molecular FormulaC33H26F5NO3
Molecular Weight579.57 g/mol
Exact Mass579.18
IUPAC Name3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
SMILESO=C(OCCCc1ccccc1)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H26F5NO3/c34-27-9-4-10-28(35)30(27)29-20-26(32(40)41-19-5-8-21-6-2-1-3-7-21)31(39-29)24-13-11-22(12-14-24)23-15-17-25(18-16-23)42-33(36,37)38/h1-4,6-7,9-18,26,31H,5,8,19-20H2/t26-,31?/m0/s1
InChIKeyBGKRXTYUTGADOM-PAMMARIWSA-N
XLogP8.26
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-Difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 9844972
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
2-(2,6-Difluorophenyl)-4-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 10973245
5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 11212223
(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
5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12979405
[4-[4-[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate
CID 15278891
1-(Benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one
CID 21301567

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The IUPAC name of 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate (CID 58594291) is 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate.
What is the SMILES notation for 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The canonical SMILES for 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is O=C(OCCCc1ccccc1)[C@H]1CC(c2c(F)cccc2F)=NC1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
The InChIKey is BGKRXTYUTGADOM-PAMMARIWSA-N. The full InChI is InChI=1S/C33H26F5NO3/c34-27-9-4-10-28(35)30(27)29-20-26(32(40)41-19-5-8-21-6-2-1-3-7-21)31(39-29)24-13-11-22(12-14-24)23-15-17-25(18-16-23)42-33(36,37)38/h1-4,6-7,9-18,26,31H,5,8,19-20H2/t26-,31?/m0/s1.
What are the key properties of 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate?
3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate has a molecular weight of 579.57 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (3S)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 58594291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).