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

C27H36FNO3 — CID 10411050

IUPAC4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C27H36FNO3/c28-24-18-23(27(31)32)12-11-22(24)17-19-13-15-29(16-14-19)26(30)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11-12,17-18,20-21,25H,1-10,13-16H2,(H,31,32)
InChIKeyMTOISCVLJDZFOJ-UHFFFAOYSA-N
MW441.59 g/mol
LogP6.31
Rot. Bonds5

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

4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid (PubChem CID 10411050) has the molecular formula C27H36FNO3 and a molecular weight of 441.59 g/mol. Its IUPAC name is 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid
PubChem CID10411050
Molecular FormulaC27H36FNO3
Molecular Weight441.59 g/mol
Exact Mass441.27
IUPAC Name4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C27H36FNO3/c28-24-18-23(27(31)32)12-11-22(24)17-19-13-15-29(16-14-19)26(30)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11-12,17-18,20-21,25H,1-10,13-16H2,(H,31,32)
InChIKeyMTOISCVLJDZFOJ-UHFFFAOYSA-N
XLogP6.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid (CID 10411050) is 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid is O=C(O)c1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1.
What is the InChIKey of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid?
The InChIKey is MTOISCVLJDZFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO3/c28-24-18-23(27(31)32)12-11-22(24)17-19-13-15-29(16-14-19)26(30)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h11-12,17-18,20-21,25H,1-10,13-16H2,(H,31,32).
What are the key properties of 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid?
4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid has a molecular weight of 441.59 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 10411050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).