(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol

C26H38FNO2 — CID 90838014

IUPAC(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESC=C1CCC2[C@H](CO)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNc3cccc(F)c3)CC[C@]12C
InChIInChI=1S/C26H38FNO2/c1-17-7-8-23-22(16-29)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)15-28-20-6-4-5-19(27)14-20/h4-6,14,18,21-24,28-30H,1,7-13,15-16H2,2-3H3/t18-,21+,22+,23?,24?,25-,26+/m1/s1
InChIKeyMQYUHFZNPUDNOY-OZDXZUGMSA-N
MW415.59 g/mol
LogP5.40
Rot. Bonds5

About (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol

(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol (PubChem CID 90838014) has the molecular formula C26H38FNO2 and a molecular weight of 415.59 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
PubChem CID90838014
Molecular FormulaC26H38FNO2
Molecular Weight415.59 g/mol
Exact Mass415.29
IUPAC Name(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESC=C1CCC2[C@H](CO)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNc3cccc(F)c3)CC[C@]12C
InChIInChI=1S/C26H38FNO2/c1-17-7-8-23-22(16-29)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)15-28-20-6-4-5-19(27)14-20/h4-6,14,18,21-24,28-30H,1,7-13,15-16H2,2-3H3/t18-,21+,22+,23?,24?,25-,26+/m1/s1
InChIKeyMQYUHFZNPUDNOY-OZDXZUGMSA-N
XLogP5.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol (CID 90838014) is (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol is C=C1CCC2[C@H](CO)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNc3cccc(F)c3)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
The InChIKey is MQYUHFZNPUDNOY-OZDXZUGMSA-N. The full InChI is InChI=1S/C26H38FNO2/c1-17-7-8-23-22(16-29)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)15-28-20-6-4-5-19(27)14-20/h4-6,14,18,21-24,28-30H,1,7-13,15-16H2,2-3H3/t18-,21+,22+,23?,24?,25-,26+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol?
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol has a molecular weight of 415.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 90838014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).