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

C28H38FNO3 — CID 10004171

IUPAC2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C28H38FNO3/c29-25-18-21(19-26(31)32)11-12-24(25)17-20-13-15-30(16-14-20)28(33)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h11-12,17-18,22-23,27H,1-10,13-16,19H2,(H,31,32)
InChIKeyGGLAKBDPRNBVMM-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.24
Rot. Bonds6

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

2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid (PubChem CID 10004171) has the molecular formula C28H38FNO3 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid
PubChem CID10004171
Molecular FormulaC28H38FNO3
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC Name2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C28H38FNO3/c29-25-18-21(19-26(31)32)11-12-24(25)17-20-13-15-30(16-14-20)28(33)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h11-12,17-18,22-23,27H,1-10,13-16,19H2,(H,31,32)
InChIKeyGGLAKBDPRNBVMM-UHFFFAOYSA-N
XLogP6.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid (CID 10004171) is 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid is O=C(O)Cc1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid?
The InChIKey is GGLAKBDPRNBVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO3/c29-25-18-21(19-26(31)32)11-12-24(25)17-20-13-15-30(16-14-20)28(33)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h11-12,17-18,22-23,27H,1-10,13-16,19H2,(H,31,32).
What are the key properties of 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid?
2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid has a molecular weight of 455.61 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 10004171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).