(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

C25H28Cl2N4O2 — CID 67311481

IUPAC(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1c(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)ccc(-n2c(C)nnc2C)c1C
InChIInChI=1S/C25H28Cl2N4O2/c1-13-14(2)24(6-5-22(13)31-15(3)28-29-16(31)4)33-25-20-9-17(26)10-21(27)19(20)11-23(25)30-8-7-18(32)12-30/h5-6,9-10,18,23,25,32H,7-8,11-12H2,1-4H3/t18-,23+,25-/m1/s1
InChIKeyZUZCVRDUQAFHEO-FMNCTDSISA-N
MW487.43 g/mol
LogP4.92
Rot. Bonds4

About (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 67311481) has the molecular formula C25H28Cl2N4O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID67311481
Molecular FormulaC25H28Cl2N4O2
Molecular Weight487.43 g/mol
Exact Mass486.16
IUPAC Name(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1c(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)ccc(-n2c(C)nnc2C)c1C
InChIInChI=1S/C25H28Cl2N4O2/c1-13-14(2)24(6-5-22(13)31-15(3)28-29-16(31)4)33-25-20-9-17(26)10-21(27)19(20)11-23(25)30-8-7-18(32)12-30/h5-6,9-10,18,23,25,32H,7-8,11-12H2,1-4H3/t18-,23+,25-/m1/s1
InChIKeyZUZCVRDUQAFHEO-FMNCTDSISA-N
XLogP4.92
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-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 (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 67311481) is (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is Cc1c(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)ccc(-n2c(C)nnc2C)c1C.
What is the InChIKey of (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is ZUZCVRDUQAFHEO-FMNCTDSISA-N. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-13-14(2)24(6-5-22(13)31-15(3)28-29-16(31)4)33-25-20-9-17(26)10-21(27)19(20)11-23(25)30-8-7-18(32)12-30/h5-6,9-10,18,23,25,32H,7-8,11-12H2,1-4H3/t18-,23+,25-/m1/s1.
What are the key properties of (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 487.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67311481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).