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

C27H36Cl2F2N4O — CID 163534701

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)n3)CCC[C@]12C
InChIInChI=1S/C27H36Cl2F2N4O/c1-17(9-12-27(30,31)25(2,3)36)22-7-8-23-18(6-5-11-26(22,23)4)10-13-35-33-24(32-34-35)19-14-20(28)16-21(29)15-19/h10,14-17,22-23,36H,5-9,11-13H2,1-4H3/b18-10+/t17-,22-,23+,26-/m1/s1
InChIKeyDVYVGEKYJBUWDH-VYDFOMHYSA-N
MW541.51 g/mol
LogP7.61
Rot. Bonds8

About (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 163534701) has the molecular formula C27H36Cl2F2N4O and a molecular weight of 541.51 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 CID163534701
Molecular FormulaC27H36Cl2F2N4O
Molecular Weight541.51 g/mol
Exact Mass540.22
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)n3)CCC[C@]12C
InChIInChI=1S/C27H36Cl2F2N4O/c1-17(9-12-27(30,31)25(2,3)36)22-7-8-23-18(6-5-11-26(22,23)4)10-13-35-33-24(32-34-35)19-14-20(28)16-21(29)15-19/h10,14-17,22-23,36H,5-9,11-13H2,1-4H3/b18-10+/t17-,22-,23+,26-/m1/s1
InChIKeyDVYVGEKYJBUWDH-VYDFOMHYSA-N
XLogP7.61
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 57.61
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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 163534701) is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)n3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(3,5-dichlorophenyl)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 DVYVGEKYJBUWDH-VYDFOMHYSA-N. The full InChI is InChI=1S/C27H36Cl2F2N4O/c1-17(9-12-27(30,31)25(2,3)36)22-7-8-23-18(6-5-11-26(22,23)4)10-13-35-33-24(32-34-35)19-14-20(28)16-21(29)15-19/h10,14-17,22-23,36H,5-9,11-13H2,1-4H3/b18-10+/t17-,22-,23+,26-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[5-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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 541.51 g/mol, XLogP of 7.61, 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-(3,5-dichlorophenyl)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 163534701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).