(3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C27H23F3N4O4 — CID 58977264

IUPAC(3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCc2cc(-c3ccccc3)on2)cc1
InChIInChI=1S/C27H23F3N4O4/c28-27(29,30)24-10-11-31-26(32-24)34-14-19(22(15-34)25(35)36)12-17-6-8-21(9-7-17)37-16-20-13-23(38-33-20)18-4-2-1-3-5-18/h1-11,13,19,22H,12,14-16H2,(H,35,36)/t19-,22+/m1/s1
InChIKeyGEBJVXIQWNJLRM-KNQAVFIVSA-N
MW524.50 g/mol
LogP5.11
Rot. Bonds8

About (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 58977264) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID58977264
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name(3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCc2cc(-c3ccccc3)on2)cc1
InChIInChI=1S/C27H23F3N4O4/c28-27(29,30)24-10-11-31-26(32-24)34-14-19(22(15-34)25(35)36)12-17-6-8-21(9-7-17)37-16-20-13-23(38-33-20)18-4-2-1-3-5-18/h1-11,13,19,22H,12,14-16H2,(H,35,36)/t19-,22+/m1/s1
InChIKeyGEBJVXIQWNJLRM-KNQAVFIVSA-N
XLogP5.11
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 58977264) is (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1Cc1ccc(OCc2cc(-c3ccccc3)on2)cc1.
What is the InChIKey of (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is GEBJVXIQWNJLRM-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c28-27(29,30)24-10-11-31-26(32-24)34-14-19(22(15-34)25(35)36)12-17-6-8-21(9-7-17)37-16-20-13-23(38-33-20)18-4-2-1-3-5-18/h1-11,13,19,22H,12,14-16H2,(H,35,36)/t19-,22+/m1/s1.
What are the key properties of (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).