3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

C21H27F3N2O3 — CID 92732130

IUPAC3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCOc1ccc(CN2CCC[C@@H]2c2cc(C(C)C)on2)cc1COCC(F)(F)F
InChIInChI=1S/C21H27F3N2O3/c1-14(2)20-10-17(25-29-20)18-5-4-8-26(18)11-15-6-7-19(27-3)16(9-15)12-28-13-21(22,23)24/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3/t18-/m1/s1
InChIKeySNHKMHQVBFWGLF-GOSISDBHSA-N
MW412.45 g/mol
LogP5.22
Rot. Bonds8

About 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole

3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (PubChem CID 92732130) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
PubChem CID92732130
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
SMILESCOc1ccc(CN2CCC[C@@H]2c2cc(C(C)C)on2)cc1COCC(F)(F)F
InChIInChI=1S/C21H27F3N2O3/c1-14(2)20-10-17(25-29-20)18-5-4-8-26(18)11-15-6-7-19(27-3)16(9-15)12-28-13-21(22,23)24/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3/t18-/m1/s1
InChIKeySNHKMHQVBFWGLF-GOSISDBHSA-N
XLogP5.22
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-methoxy-5-[[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]morpholine
CID 92732123
4-[[2-methoxy-5-[[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenyl]methyl]morpholine
CID 92732122
3-[(2R)-1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732388
3-[(2R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732564
3-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732456
3-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809393
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
5-methoxy-2-[[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 92732084
3-[(2R)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732335
3-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809492
3-[(2R)-1-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732168
3-[(2S)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92732441

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The IUPAC name of 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole (CID 92732130) is 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The canonical SMILES for 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is COc1ccc(CN2CCC[C@@H]2c2cc(C(C)C)on2)cc1COCC(F)(F)F.
What is the InChIKey of 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
The InChIKey is SNHKMHQVBFWGLF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-14(2)20-10-17(25-29-20)18-5-4-8-26(18)11-15-6-7-19(27-3)16(9-15)12-28-13-21(22,23)24/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3/t18-/m1/s1.
What are the key properties of 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole?
3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole has a molecular weight of 412.45 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 92732130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).