(2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid

C31H29F3N4O4 — CID 142849466

IUPAC(2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CC23CN(c2nccc(C(F)(F)F)n2)CC3C(=O)O)c1
InChIInChI=1S/C31H29F3N4O4/c1-19-25(36-27(42-19)21-7-3-2-4-8-21)11-13-41-23-9-5-6-20(15-23)14-22-16-30(22)18-38(17-24(30)28(39)40)29-35-12-10-26(37-29)31(32,33)34/h2-10,12,15,22,24H,11,13-14,16-18H2,1H3,(H,39,40)/t22-,24?,30?/m1/s1
InChIKeyYPXBXJMGAIQLLV-YDNRYQFTSA-N
MW578.59 g/mol
LogP5.85
Rot. Bonds9

About (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid

(2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid (PubChem CID 142849466) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid
PubChem CID142849466
Molecular FormulaC31H29F3N4O4
Molecular Weight578.59 g/mol
Exact Mass578.21
IUPAC Name(2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CC23CN(c2nccc(C(F)(F)F)n2)CC3C(=O)O)c1
InChIInChI=1S/C31H29F3N4O4/c1-19-25(36-27(42-19)21-7-3-2-4-8-21)11-13-41-23-9-5-6-20(15-23)14-22-16-30(22)18-38(17-24(30)28(39)40)29-35-12-10-26(37-29)31(32,33)34/h2-10,12,15,22,24H,11,13-14,16-18H2,1H3,(H,39,40)/t22-,24?,30?/m1/s1
InChIKeyYPXBXJMGAIQLLV-YDNRYQFTSA-N
XLogP5.85
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid with MolForge

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Related Compounds

1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 58977671
2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 59026452
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 160994768
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733
ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 58977310
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]cyclobutanecarboxamide
CID 141066815
5-methyl-2-phenyl-4-[2-[4-[1-[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]ethenyl]phenoxy]ethyl]-1,3-oxazole
CID 142849362
2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
CID 22169941
(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10347250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid?
The IUPAC name of (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid (CID 142849466) is (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid.
What is the SMILES notation for (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid?
The canonical SMILES for (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CC23CN(c2nccc(C(F)(F)F)n2)CC3C(=O)O)c1.
What is the InChIKey of (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid?
The InChIKey is YPXBXJMGAIQLLV-YDNRYQFTSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c1-19-25(36-27(42-19)21-7-3-2-4-8-21)11-13-41-23-9-5-6-20(15-23)14-22-16-30(22)18-38(17-24(30)28(39)40)29-35-12-10-26(37-29)31(32,33)34/h2-10,12,15,22,24H,11,13-14,16-18H2,1H3,(H,39,40)/t22-,24?,30?/m1/s1.
What are the key properties of (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid?
(2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid has a molecular weight of 578.59 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-[4-(trifluoromethyl)pyrimidin-2-yl]-5-azaspiro[2.4]heptane-7-carboxylic acid is sourced from PubChem (CID 142849466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).