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

C28H37F5N4O — CID 163847635

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-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(-c4ccc(C(F)(F)F)cc4)n3)CCC[C@]12C
InChIInChI=1S/C28H37F5N4O/c1-18(13-16-27(29,30)25(2,3)38)22-11-12-23-19(6-5-15-26(22,23)4)14-17-37-35-24(34-36-37)20-7-9-21(10-8-20)28(31,32)33/h7-10,14,18,22-23,38H,5-6,11-13,15-17H2,1-4H3/b19-14+/t18-,22-,23+,26-/m1/s1
InChIKeyRIAIAWUOXHTKNU-LKTCRAKLSA-N
MW540.62 g/mol
LogP7.32
Rot. Bonds8

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

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (PubChem CID 163847635) has the molecular formula C28H37F5N4O and a molecular weight of 540.62 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-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)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
PubChem CID163847635
Molecular FormulaC28H37F5N4O
Molecular Weight540.62 g/mol
Exact Mass540.29
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-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(-c4ccc(C(F)(F)F)cc4)n3)CCC[C@]12C
InChIInChI=1S/C28H37F5N4O/c1-18(13-16-27(29,30)25(2,3)38)22-11-12-23-19(6-5-15-26(22,23)4)14-17-37-35-24(34-36-37)20-7-9-21(10-8-20)28(31,32)33/h7-10,14,18,22-23,38H,5-6,11-13,15-17H2,1-4H3/b19-14+/t18-,22-,23+,26-/m1/s1
InChIKeyRIAIAWUOXHTKNU-LKTCRAKLSA-N
XLogP7.32
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.32
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)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-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 (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-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)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (CID 163847635) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-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)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-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)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-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(-c4ccc(C(F)(F)F)cc4)n3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The InChIKey is RIAIAWUOXHTKNU-LKTCRAKLSA-N. The full InChI is InChI=1S/C28H37F5N4O/c1-18(13-16-27(29,30)25(2,3)38)22-11-12-23-19(6-5-15-26(22,23)4)14-17-37-35-24(34-36-37)20-7-9-21(10-8-20)28(31,32)33/h7-10,14,18,22-23,38H,5-6,11-13,15-17H2,1-4H3/b19-14+/t18-,22-,23+,26-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol has a molecular weight of 540.62 g/mol, XLogP of 7.32, 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)-7a-methyl-4-[2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is sourced from PubChem (CID 163847635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).