benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C36H34F3N5O2 — CID 58490663

IUPACbenzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc(C5CCCC5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C36H34F3N5O2/c37-36(38,39)32-31(42-33(43-32)28-9-4-5-10-28)27-18-14-25(15-19-27)24-12-16-26(17-13-24)29-21-40-34(41-29)30-11-6-20-44(30)35(45)46-22-23-7-2-1-3-8-23/h1-3,7-8,12-19,21,28,30H,4-6,9-11,20,22H2,(H,40,41)(H,42,43)/t30-/m0/s1
InChIKeyWJYHCYCNMDUKFT-PMERELPUSA-N
MW625.70 g/mol
LogP9.28
Rot. Bonds7

About benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490663) has the molecular formula C36H34F3N5O2 and a molecular weight of 625.70 g/mol. Its IUPAC name is benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58490663
Molecular FormulaC36H34F3N5O2
Molecular Weight625.70 g/mol
Exact Mass625.27
IUPAC Namebenzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc(C5CCCC5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1
InChIInChI=1S/C36H34F3N5O2/c37-36(38,39)32-31(42-33(43-32)28-9-4-5-10-28)27-18-14-25(15-19-27)24-12-16-26(17-13-24)29-21-40-34(41-29)30-11-6-20-44(30)35(45)46-22-23-7-2-1-3-8-23/h1-3,7-8,12-19,21,28,30H,4-6,9-11,20,22H2,(H,40,41)(H,42,43)/t30-/m0/s1
InChIKeyWJYHCYCNMDUKFT-PMERELPUSA-N
XLogP9.28
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58490663) is benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc(C5CCCC5)[nH]c4C(F)(F)F)cc3)cc2)[nH]1.
What is the InChIKey of benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WJYHCYCNMDUKFT-PMERELPUSA-N. The full InChI is InChI=1S/C36H34F3N5O2/c37-36(38,39)32-31(42-33(43-32)28-9-4-5-10-28)27-18-14-25(15-19-27)24-12-16-26(17-13-24)29-21-40-34(41-29)30-11-6-20-44(30)35(45)46-22-23-7-2-1-3-8-23/h1-3,7-8,12-19,21,28,30H,4-6,9-11,20,22H2,(H,40,41)(H,42,43)/t30-/m0/s1.
What are the key properties of benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 625.70 g/mol, XLogP of 9.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-[4-[4-[2-cyclopentyl-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).