4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C28H42FNO2 — CID 123181637

IUPAC4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CNCc3ccc(C)cc3F)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C28H42FNO2/c1-18-5-7-20(26(29)13-18)15-30-16-23-24-8-6-19(2)27(24,3)12-10-25(23)28(4)11-9-22(32)14-21(28)17-31/h5,7,13,21-25,30-32H,2,6,8-12,14-17H2,1,3-4H3
InChIKeyHYWLURVHWUPSHT-UHFFFAOYSA-N
MW443.65 g/mol
LogP5.38
Rot. Bonds6

About 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 123181637) has the molecular formula C28H42FNO2 and a molecular weight of 443.65 g/mol. Its IUPAC name is 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID123181637
Molecular FormulaC28H42FNO2
Molecular Weight443.65 g/mol
Exact Mass443.32
IUPAC Name4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CNCc3ccc(C)cc3F)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C28H42FNO2/c1-18-5-7-20(26(29)13-18)15-30-16-23-24-8-6-19(2)27(24,3)12-10-25(23)28(4)11-9-22(32)14-21(28)17-31/h5,7,13,21-25,30-32H,2,6,8-12,14-17H2,1,3-4H3
InChIKeyHYWLURVHWUPSHT-UHFFFAOYSA-N
XLogP5.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 123181637) is 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CCC2C(CNCc3ccc(C)cc3F)C(C3(C)CCC(O)CC3CO)CCC12C.
What is the InChIKey of 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is HYWLURVHWUPSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FNO2/c1-18-5-7-20(26(29)13-18)15-30-16-23-24-8-6-19(2)27(24,3)12-10-25(23)28(4)11-9-22(32)14-21(28)17-31/h5,7,13,21-25,30-32H,2,6,8-12,14-17H2,1,3-4H3.
What are the key properties of 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 443.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2-fluoro-4-methylphenyl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 123181637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).