4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid

C22H20F3N3O3 — CID 56775884

IUPAC4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCOC[C@H]2c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)cc1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)17-7-5-15(6-8-17)18-11-26-20(27-18)19-13-31-10-9-28(19)12-14-1-3-16(4-2-14)21(29)30/h1-8,11,19H,9-10,12-13H2,(H,26,27)(H,29,30)/t19-/m0/s1
InChIKeyXQBCRSBDLFLJKP-IBGZPJMESA-N
MW431.41 g/mol
LogP4.37
Rot. Bonds5

About 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid

4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid (PubChem CID 56775884) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid
PubChem CID56775884
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCOC[C@H]2c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)cc1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)17-7-5-15(6-8-17)18-11-26-20(27-18)19-13-31-10-9-28(19)12-14-1-3-16(4-2-14)21(29)30/h1-8,11,19H,9-10,12-13H2,(H,26,27)(H,29,30)/t19-/m0/s1
InChIKeyXQBCRSBDLFLJKP-IBGZPJMESA-N
XLogP4.37
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid (CID 56775884) is 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCOC[C@H]2c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)cc1.
What is the InChIKey of 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid?
The InChIKey is XQBCRSBDLFLJKP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)17-7-5-15(6-8-17)18-11-26-20(27-18)19-13-31-10-9-28(19)12-14-1-3-16(4-2-14)21(29)30/h1-8,11,19H,9-10,12-13H2,(H,26,27)(H,29,30)/t19-/m0/s1.
What are the key properties of 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid?
4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid has a molecular weight of 431.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 56775884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).