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

C25H25F3N2O5 — CID 69171245

IUPAC(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CN2CCOC[C@H]2C(=O)O)c1
InChIInChI=1S/C25H25F3N2O5/c1-16-21(29-23(35-16)18-5-7-19(8-6-18)25(26,27)28)9-11-34-20-4-2-3-17(13-20)14-30-10-12-33-15-22(30)24(31)32/h2-8,13,22H,9-12,14-15H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRBXLDYXUWCSXEY-QFIPXVFZSA-N
MW490.48 g/mol
LogP4.58
Rot. Bonds8

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

(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid (PubChem CID 69171245) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
PubChem CID69171245
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CN2CCOC[C@H]2C(=O)O)c1
InChIInChI=1S/C25H25F3N2O5/c1-16-21(29-23(35-16)18-5-7-19(8-6-18)25(26,27)28)9-11-34-20-4-2-3-17(13-20)14-30-10-12-33-15-22(30)24(31)32/h2-8,13,22H,9-12,14-15H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRBXLDYXUWCSXEY-QFIPXVFZSA-N
XLogP4.58
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 25070592
1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
(2R)-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 25071550
1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69172262
3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid
CID 162585116
1-[[3-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69189492
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
(2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 145482293
methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
CID 69172754
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-one
CID 67695187
4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
3-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172963

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid (CID 69171245) is (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1cccc(CN2CCOC[C@H]2C(=O)O)c1.
What is the InChIKey of (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid?
The InChIKey is RBXLDYXUWCSXEY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-16-21(29-23(35-16)18-5-7-19(8-6-18)25(26,27)28)9-11-34-20-4-2-3-17(13-20)14-30-10-12-33-15-22(30)24(31)32/h2-8,13,22H,9-12,14-15H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid has a molecular weight of 490.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 69171245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).