4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid

C23H24F3NO4 — CID 146295342

IUPAC4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2CO[C@H]2CCOC2)cc1
InChIInChI=1S/C23H24F3NO4/c24-23(25,26)18-5-1-15(2-6-18)17-11-20(13-31-21-9-10-30-14-21)27(12-17)19-7-3-16(4-8-19)22(28)29/h1-8,17,20-21H,9-14H2,(H,28,29)/t17?,20-,21-/m0/s1
InChIKeyRUVPEFCKMNODQU-FUKGKQRISA-N
MW435.44 g/mol
LogP4.57
Rot. Bonds6

About 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid

4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 146295342) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
PubChem CID146295342
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2CO[C@H]2CCOC2)cc1
InChIInChI=1S/C23H24F3NO4/c24-23(25,26)18-5-1-15(2-6-18)17-11-20(13-31-21-9-10-30-14-21)27(12-17)19-7-3-16(4-8-19)22(28)29/h1-8,17,20-21H,9-14H2,(H,28,29)/t17?,20-,21-/m0/s1
InChIKeyRUVPEFCKMNODQU-FUKGKQRISA-N
XLogP4.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295336
4-[(2S)-2-(butoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 146295368
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
CID 156773944
4-[(2S)-2-[ethylcarbamoyl(methyl)amino]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoic acid
CID 175550593
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298592
4-[(2S)-2-(2-cyanoethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 146298158
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
CID 146298541
tert-butyl (2S)-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156694635
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid (CID 146295342) is 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CC(c3ccc(C(F)(F)F)cc3)C[C@H]2CO[C@H]2CCOC2)cc1.
What is the InChIKey of 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is RUVPEFCKMNODQU-FUKGKQRISA-N. The full InChI is InChI=1S/C23H24F3NO4/c24-23(25,26)18-5-1-15(2-6-18)17-11-20(13-31-21-9-10-30-14-21)27(12-17)19-7-3-16(4-8-19)22(28)29/h1-8,17,20-21H,9-14H2,(H,28,29)/t17?,20-,21-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid?
4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 435.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(3S)-oxolan-3-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 146295342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).