3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid

C27H37NO3 — CID 10873561

IUPAC3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1cccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c1
InChIInChI=1S/C27H37NO3/c29-26(25(22-9-3-1-4-10-22)23-11-5-2-6-12-23)28-16-14-20(15-17-28)18-21-8-7-13-24(19-21)27(30)31/h7-8,13,18-19,22-23,25H,1-6,9-12,14-17H2,(H,30,31)
InChIKeyBJYFSEDRFSPKFY-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.17
Rot. Bonds5

About 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid

3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid (PubChem CID 10873561) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid
PubChem CID10873561
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1cccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c1
InChIInChI=1S/C27H37NO3/c29-26(25(22-9-3-1-4-10-22)23-11-5-2-6-12-23)28-16-14-20(15-17-28)18-21-8-7-13-24(19-21)27(30)31/h7-8,13,18-19,22-23,25H,1-6,9-12,14-17H2,(H,30,31)
InChIKeyBJYFSEDRFSPKFY-UHFFFAOYSA-N
XLogP6.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid (CID 10873561) is 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid is O=C(O)c1cccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c1.
What is the InChIKey of 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
The InChIKey is BJYFSEDRFSPKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c29-26(25(22-9-3-1-4-10-22)23-11-5-2-6-12-23)28-16-14-20(15-17-28)18-21-8-7-13-24(19-21)27(30)31/h7-8,13,18-19,22-23,25H,1-6,9-12,14-17H2,(H,30,31).
What are the key properties of 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid?
3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid has a molecular weight of 423.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 10873561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).