3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid

C26H32F3N3O3 — CID 11648863

IUPAC3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)23-16-19(6-8-22(23)20-4-2-1-3-5-20)18-35-24-9-7-21(17-30-24)32-14-12-31(13-15-32)11-10-25(33)34/h6-9,16-17,20H,1-5,10-15,18H2,(H,33,34)
InChIKeyRJECKVIZFMHTJK-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.32
Rot. Bonds8

About 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid

3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 11648863) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid
PubChem CID11648863
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)23-16-19(6-8-22(23)20-4-2-1-3-5-20)18-35-24-9-7-21(17-30-24)32-14-12-31(13-15-32)11-10-25(33)34/h6-9,16-17,20H,1-5,10-15,18H2,(H,33,34)
InChIKeyRJECKVIZFMHTJK-UHFFFAOYSA-N
XLogP5.32
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid (CID 11648863) is 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid?
The InChIKey is RJECKVIZFMHTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c27-26(28,29)23-16-19(6-8-22(23)20-4-2-1-3-5-20)18-35-24-9-7-21(17-30-24)32-14-12-31(13-15-32)11-10-25(33)34/h6-9,16-17,20H,1-5,10-15,18H2,(H,33,34).
What are the key properties of 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 491.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 11648863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).