2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid

C23H22F3N3O3 — CID 118134581

IUPAC2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid
SMILESO=C(O)C[C@H]1CCCC(Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)C1
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)20-13-28-22(29-20)16-6-9-19(27-12-16)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31/h4-9,12-14,18H,1-3,10-11H2,(H,28,29)(H,30,31)/t14-,18?/m0/s1
InChIKeyMBUWSBNYUQLLAV-PIVQAISJSA-N
MW445.44 g/mol
LogP5.57
Rot. Bonds6

About 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid

2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid (PubChem CID 118134581) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid
PubChem CID118134581
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid
SMILESO=C(O)C[C@H]1CCCC(Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)C1
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)20-13-28-22(29-20)16-6-9-19(27-12-16)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31/h4-9,12-14,18H,1-3,10-11H2,(H,28,29)(H,30,31)/t14-,18?/m0/s1
InChIKeyMBUWSBNYUQLLAV-PIVQAISJSA-N
XLogP5.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid (CID 118134581) is 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid is O=C(O)C[C@H]1CCCC(Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)C1.
What is the InChIKey of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid?
The InChIKey is MBUWSBNYUQLLAV-PIVQAISJSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-23(25,26)20-13-28-22(29-20)16-6-9-19(27-12-16)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31/h4-9,12-14,18H,1-3,10-11H2,(H,28,29)(H,30,31)/t14-,18?/m0/s1.
What are the key properties of 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid?
2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]cyclohexyl]acetic acid is sourced from PubChem (CID 118134581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).