(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-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 86268491

IUPAC(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-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(F)cc3C)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H42FNO2/c1-18-13-22(29)7-6-20(18)15-30-16-24-25-8-5-19(2)27(25,3)12-10-26(24)28(4)11-9-23(32)14-21(28)17-31/h6-7,13,21,23-26,30-32H,2,5,8-12,14-17H2,1,3-4H3/t21-,23+,24+,25+,26+,27-,28+/m1/s1
InChIKeyTYBHPAKMPPZUDN-WVLKTHQZSA-N
MW443.65 g/mol
LogP5.38
Rot. Bonds6

About (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-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-[[(4-fluoro-2-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 86268491) 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-[[(4-fluoro-2-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-[[(4-fluoro-2-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 CID86268491
Molecular FormulaC28H42FNO2
Molecular Weight443.65 g/mol
Exact Mass443.32
IUPAC Name(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-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(F)cc3C)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H42FNO2/c1-18-13-22(29)7-6-20(18)15-30-16-24-25-8-5-19(2)27(25,3)12-10-26(24)28(4)11-9-23(32)14-21(28)17-31/h6-7,13,21,23-26,30-32H,2,5,8-12,14-17H2,1,3-4H3/t21-,23+,24+,25+,26+,27-,28+/m1/s1
InChIKeyTYBHPAKMPPZUDN-WVLKTHQZSA-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-[[(4-fluoro-2-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 (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-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-[[(4-fluoro-2-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 86268491) is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-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-[[(4-fluoro-2-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-[[(4-fluoro-2-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(F)cc3C)[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-[[(4-fluoro-2-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 TYBHPAKMPPZUDN-WVLKTHQZSA-N. The full InChI is InChI=1S/C28H42FNO2/c1-18-13-22(29)7-6-20(18)15-30-16-24-25-8-5-19(2)27(25,3)12-10-26(24)28(4)11-9-23(32)14-21(28)17-31/h6-7,13,21,23-26,30-32H,2,5,8-12,14-17H2,1,3-4H3/t21-,23+,24+,25+,26+,27-,28+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(4-fluoro-2-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-[[(4-fluoro-2-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-[[(4-fluoro-2-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 86268491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).