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

C32H26F3N5O4 — CID 58977898

IUPAC(3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-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(OCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1
InChIInChI=1S/C32H26F3N5O4/c33-32(34,35)27-14-15-36-31(37-27)40-17-24(26(18-40)30(41)42)16-20-6-12-25(13-7-20)43-19-28-38-29(39-44-28)23-10-8-22(9-11-23)21-4-2-1-3-5-21/h1-15,24,26H,16-19H2,(H,41,42)/t24-,26+/m1/s1
InChIKeyICSMRUNYLQLERD-RSXGOPAZSA-N
MW601.59 g/mol
LogP6.17
Rot. Bonds9

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

(3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 58977898) has the molecular formula C32H26F3N5O4 and a molecular weight of 601.59 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID58977898
Molecular FormulaC32H26F3N5O4
Molecular Weight601.59 g/mol
Exact Mass601.19
IUPAC Name(3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-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(OCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1
InChIInChI=1S/C32H26F3N5O4/c33-32(34,35)27-14-15-36-31(37-27)40-17-24(26(18-40)30(41)42)16-20-6-12-25(13-7-20)43-19-28-38-29(39-44-28)23-10-8-22(9-11-23)21-4-2-1-3-5-21/h1-15,24,26H,16-19H2,(H,41,42)/t24-,26+/m1/s1
InChIKeyICSMRUNYLQLERD-RSXGOPAZSA-N
XLogP6.17
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 58977898) is (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-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(OCc2nc(-c3ccc(-c4ccccc4)cc3)no2)cc1.
What is the InChIKey of (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is ICSMRUNYLQLERD-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H26F3N5O4/c33-32(34,35)27-14-15-36-31(37-27)40-17-24(26(18-40)30(41)42)16-20-6-12-25(13-7-20)43-19-28-38-29(39-44-28)23-10-8-22(9-11-23)21-4-2-1-3-5-21/h1-15,24,26H,16-19H2,(H,41,42)/t24-,26+/m1/s1.
What are the key properties of (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 601.59 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-[[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).