benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate

C29H25F6NO3 — CID 58701947

IUPACbenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC=CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F6NO3/c1-20(22-15-24(28(30,31)32)17-25(16-22)29(33,34)35)39-19-27(23-11-6-3-7-12-23)13-8-14-36(27)26(37)38-18-21-9-4-2-5-10-21/h2-12,14-17,20H,13,18-19H2,1H3/t20-,27-/m1/s1
InChIKeyPERYNEYZLAQRPA-NFQMXDRXSA-N
MW549.51 g/mol
LogP8.25
Rot. Bonds7

About benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate (PubChem CID 58701947) has the molecular formula C29H25F6NO3 and a molecular weight of 549.51 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate
PubChem CID58701947
Molecular FormulaC29H25F6NO3
Molecular Weight549.51 g/mol
Exact Mass549.17
IUPAC Namebenzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC=CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F6NO3/c1-20(22-15-24(28(30,31)32)17-25(16-22)29(33,34)35)39-19-27(23-11-6-3-7-12-23)13-8-14-36(27)26(37)38-18-21-9-4-2-5-10-21/h2-12,14-17,20H,13,18-19H2,1H3/t20-,27-/m1/s1
InChIKeyPERYNEYZLAQRPA-NFQMXDRXSA-N
XLogP8.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate (CID 58701947) is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CC=CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate?
The InChIKey is PERYNEYZLAQRPA-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H25F6NO3/c1-20(22-15-24(28(30,31)32)17-25(16-22)29(33,34)35)39-19-27(23-11-6-3-7-12-23)13-8-14-36(27)26(37)38-18-21-9-4-2-5-10-21/h2-12,14-17,20H,13,18-19H2,1H3/t20-,27-/m1/s1.
What are the key properties of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate?
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate has a molecular weight of 549.51 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-3H-pyrrole-1-carboxylate is sourced from PubChem (CID 58701947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).