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

C27H37ClF2N4O — CID 163624552

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-chlorophenyl)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(-c4ccccc4Cl)n3)CCC[C@]12C
InChIInChI=1S/C27H37ClF2N4O/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
InChIKeyUKVHRNXPYYONGQ-BAPRXCICSA-N
MW507.07 g/mol
LogP6.96
Rot. Bonds8

About (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-chlorophenyl)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-chlorophenyl)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 163624552) has the molecular formula C27H37ClF2N4O and a molecular weight of 507.07 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-chlorophenyl)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-chlorophenyl)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 CID163624552
Molecular FormulaC27H37ClF2N4O
Molecular Weight507.07 g/mol
Exact Mass506.26
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-chlorophenyl)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(-c4ccccc4Cl)n3)CCC[C@]12C
InChIInChI=1S/C27H37ClF2N4O/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
InChIKeyUKVHRNXPYYONGQ-BAPRXCICSA-N
XLogP6.96
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 56.96
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-chlorophenyl)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

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)-4-[2-[5-(2-chlorophenyl)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-chlorophenyl)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 163624552) is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(-c4ccccc4Cl)n3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(2-chlorophenyl)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 UKVHRNXPYYONGQ-BAPRXCICSA-N. The full InChI is InChI=1S/C27H37ClF2N4O/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-chlorophenyl)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-chlorophenyl)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 507.07 g/mol, XLogP of 6.96, 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-chlorophenyl)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 163624552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).