(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 86268692

IUPAC(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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=C1CC[C@H]2[C@H](CNCc3ccc(C)cc3F)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
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/t21-,22+,23+,24+,25+,27-,28+/m1/s1
InChIKeyHYWLURVHWUPSHT-OXTFZXRHSA-N
MW443.65 g/mol
LogP5.38
Rot. Bonds6

About (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 86268692) has the molecular formula C28H42FNO2 and a molecular weight of 443.65 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 Name(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 CID86268692
Molecular FormulaC28H42FNO2
Molecular Weight443.65 g/mol
Exact Mass443.32
IUPAC Name(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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=C1CC[C@H]2[C@H](CNCc3ccc(C)cc3F)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
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/t21-,22+,23+,24+,25+,27-,28+/m1/s1
InChIKeyHYWLURVHWUPSHT-OXTFZXRHSA-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 (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 86268692) is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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=C1CC[C@H]2[C@H](CNCc3ccc(C)cc3F)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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-OXTFZXRHSA-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/t21-,22+,23+,24+,25+,27-,28+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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?
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-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 86268692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).