4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid

C27H26F3NO3 — CID 67341694

IUPAC4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(O[C@@H](CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)22-11-6-19(7-12-22)24-15-10-21(17-31-24)25(16-18-4-2-1-3-5-18)34-23-13-8-20(9-14-23)26(32)33/h6-15,17-18,25H,1-5,16H2,(H,32,33)/t25-/m0/s1
InChIKeyMOLSZXLMJFWDEX-VWLOTQADSA-N
MW469.50 g/mol
LogP7.56
Rot. Bonds7

About 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid

4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid (PubChem CID 67341694) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid
PubChem CID67341694
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(O[C@@H](CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C27H26F3NO3/c28-27(29,30)22-11-6-19(7-12-22)24-15-10-21(17-31-24)25(16-18-4-2-1-3-5-18)34-23-13-8-20(9-14-23)26(32)33/h6-15,17-18,25H,1-5,16H2,(H,32,33)/t25-/m0/s1
InChIKeyMOLSZXLMJFWDEX-VWLOTQADSA-N
XLogP7.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid?
The IUPAC name of 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid (CID 67341694) is 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid is O=C(O)c1ccc(O[C@@H](CC2CCCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid?
The InChIKey is MOLSZXLMJFWDEX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26F3NO3/c28-27(29,30)22-11-6-19(7-12-22)24-15-10-21(17-31-24)25(16-18-4-2-1-3-5-18)34-23-13-8-20(9-14-23)26(32)33/h6-15,17-18,25H,1-5,16H2,(H,32,33)/t25-/m0/s1.
What are the key properties of 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid?
4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid has a molecular weight of 469.50 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethoxy]benzoic acid is sourced from PubChem (CID 67341694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).