(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol

C27H37F3N4O — CID 163799994

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESC[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4F)n3)CCC[C@]12C
InChIInChI=1S/C27H37F3N4O/c1-18(13-16-27(29,30)25(2,3)35)21-11-12-22-19(8-7-15-26(21,22)4)14-17-34-32-24(31-33-34)20-9-5-6-10-23(20)28/h5-6,9-10,14,18,21-22,35H,7-8,11-13,15-17H2,1-4H3/b19-14+/t18-,21-,22+,26-/m1/s1
InChIKeyNEDFYERDNMHPLQ-BAPRXCICSA-N
MW490.61 g/mol
LogP6.44
Rot. Bonds8

About (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (PubChem CID 163799994) has the molecular formula C27H37F3N4O and a molecular weight of 490.61 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
PubChem CID163799994
Molecular FormulaC27H37F3N4O
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESC[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4F)n3)CCC[C@]12C
InChIInChI=1S/C27H37F3N4O/c1-18(13-16-27(29,30)25(2,3)35)21-11-12-22-19(8-7-15-26(21,22)4)14-17-34-32-24(31-33-34)20-9-5-6-10-23(20)28/h5-6,9-10,14,18,21-22,35H,7-8,11-13,15-17H2,1-4H3/b19-14+/t18-,21-,22+,26-/m1/s1
InChIKeyNEDFYERDNMHPLQ-BAPRXCICSA-N
XLogP6.44
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (CID 163799994) is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnc(-c4ccccc4F)n3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The InChIKey is NEDFYERDNMHPLQ-BAPRXCICSA-N. The full InChI is InChI=1S/C27H37F3N4O/c1-18(13-16-27(29,30)25(2,3)35)21-11-12-22-19(8-7-15-26(21,22)4)14-17-34-32-24(31-33-34)20-9-5-6-10-23(20)28/h5-6,9-10,14,18,21-22,35H,7-8,11-13,15-17H2,1-4H3/b19-14+/t18-,21-,22+,26-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol has a molecular weight of 490.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-fluorophenyl)tetrazol-2-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is sourced from PubChem (CID 163799994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).