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

C28H26F3N3O5 — CID 58977463

IUPAC(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C28H26F3N3O5/c1-17-23(32-25(39-17)19-5-3-2-4-6-19)11-12-37-21-9-7-18(8-10-21)13-20-14-34(15-22(20)26(35)36)27-33-24(16-38-27)28(29,30)31/h2-10,16,20,22H,11-15H2,1H3,(H,35,36)/t20-,22+/m1/s1
InChIKeyJMYUDUHXSWKCSZ-IRLDBZIGSA-N
MW541.53 g/mol
LogP5.66
Rot. Bonds9

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

(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 58977463) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID58977463
Molecular FormulaC28H26F3N3O5
Molecular Weight541.53 g/mol
Exact Mass541.18
IUPAC Name(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C28H26F3N3O5/c1-17-23(32-25(39-17)19-5-3-2-4-6-19)11-12-37-21-9-7-18(8-10-21)13-20-14-34(15-22(20)26(35)36)27-33-24(16-38-27)28(29,30)31/h2-10,16,20,22H,11-15H2,1H3,(H,35,36)/t20-,22+/m1/s1
InChIKeyJMYUDUHXSWKCSZ-IRLDBZIGSA-N
XLogP5.66
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.66
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-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid (CID 58977463) is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc(C(F)(F)F)co3)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is JMYUDUHXSWKCSZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H26F3N3O5/c1-17-23(32-25(39-17)19-5-3-2-4-6-19)11-12-37-21-9-7-18(8-10-21)13-20-14-34(15-22(20)26(35)36)27-33-24(16-38-27)28(29,30)31/h2-10,16,20,22H,11-15H2,1H3,(H,35,36)/t20-,22+/m1/s1.
What are the key properties of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 541.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).