benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C27H25F3N2O6 — CID 166073537

IUPACbenzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H25F3N2O6/c1-36-24-12-11-21(38-20-9-7-18(8-10-20)27(28,29)30)14-22(24)31-25(34)23-13-19(33)15-32(23)26(35)37-16-17-5-3-2-4-6-17/h2-12,14,19,23,33H,13,15-16H2,1H3,(H,31,34)/t19-,23+/m1/s1
InChIKeyASKQOZHQMFOWRY-XXBNENTESA-N
MW530.50 g/mol
LogP5.22
Rot. Bonds7

About benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166073537) has the molecular formula C27H25F3N2O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID166073537
Molecular FormulaC27H25F3N2O6
Molecular Weight530.50 g/mol
Exact Mass530.17
IUPAC Namebenzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H25F3N2O6/c1-36-24-12-11-21(38-20-9-7-18(8-10-20)27(28,29)30)14-22(24)31-25(34)23-13-19(33)15-32(23)26(35)37-16-17-5-3-2-4-6-17/h2-12,14,19,23,33H,13,15-16H2,1H3,(H,31,34)/t19-,23+/m1/s1
InChIKeyASKQOZHQMFOWRY-XXBNENTESA-N
XLogP5.22
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 166073537) is benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ASKQOZHQMFOWRY-XXBNENTESA-N. The full InChI is InChI=1S/C27H25F3N2O6/c1-36-24-12-11-21(38-20-9-7-18(8-10-20)27(28,29)30)14-22(24)31-25(34)23-13-19(33)15-32(23)26(35)37-16-17-5-3-2-4-6-17/h2-12,14,19,23,33H,13,15-16H2,1H3,(H,31,34)/t19-,23+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 530.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166073537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).