4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide

C27H38FNO3 — CID 123384205

IUPAC4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide
SMILESC=C1CCC2C(CNC(=O)c3ccc(F)cc3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C27H38FNO3/c1-17-4-9-23-22(15-29-25(32)18-5-7-20(28)8-6-18)24(11-13-26(17,23)2)27(3)12-10-21(31)14-19(27)16-30/h5-8,19,21-24,30-31H,1,4,9-16H2,2-3H3,(H,29,32)
InChIKeyILCTYIJTSGEKJZ-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.71
Rot. Bonds5

About 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide

4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide (PubChem CID 123384205) has the molecular formula C27H38FNO3 and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide
PubChem CID123384205
Molecular FormulaC27H38FNO3
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide
SMILESC=C1CCC2C(CNC(=O)c3ccc(F)cc3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C27H38FNO3/c1-17-4-9-23-22(15-29-25(32)18-5-7-20(28)8-6-18)24(11-13-26(17,23)2)27(3)12-10-21(31)14-19(27)16-30/h5-8,19,21-24,30-31H,1,4,9-16H2,2-3H3,(H,29,32)
InChIKeyILCTYIJTSGEKJZ-UHFFFAOYSA-N
XLogP4.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide (CID 123384205) is 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide is C=C1CCC2C(CNC(=O)c3ccc(F)cc3)C(C3(C)CCC(O)CC3CO)CCC12C.
What is the InChIKey of 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide?
The InChIKey is ILCTYIJTSGEKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FNO3/c1-17-4-9-23-22(15-29-25(32)18-5-7-20(28)8-6-18)24(11-13-26(17,23)2)27(3)12-10-21(31)14-19(27)16-30/h5-8,19,21-24,30-31H,1,4,9-16H2,2-3H3,(H,29,32).
What are the key properties of 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide?
4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide has a molecular weight of 443.60 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide is sourced from PubChem (CID 123384205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).