4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole

C23H23Cl2FN4O — CID 58393554

IUPAC4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@H]2N2CC[C@@H](F)C2)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN4O/c1-13-27-28-14(2)30(13)18-5-6-22(20(25)11-18)31-23-19-10-16(24)4-3-15(19)9-21(23)29-8-7-17(26)12-29/h3-6,10-11,17,21,23H,7-9,12H2,1-2H3/t17-,21+,23+/m1/s1
InChIKeyYVJWRLXWTXOTLF-FHZYATBESA-N
MW461.37 g/mol
LogP5.28
Rot. Bonds4

About 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole

4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole (PubChem CID 58393554) has the molecular formula C23H23Cl2FN4O and a molecular weight of 461.37 g/mol. Its IUPAC name is 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
PubChem CID58393554
Molecular FormulaC23H23Cl2FN4O
Molecular Weight461.37 g/mol
Exact Mass460.12
IUPAC Name4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@H]2N2CC[C@@H](F)C2)c(Cl)c1
InChIInChI=1S/C23H23Cl2FN4O/c1-13-27-28-14(2)30(13)18-5-6-22(20(25)11-18)31-23-19-10-16(24)4-3-15(19)9-21(23)29-8-7-17(26)12-29/h3-6,10-11,17,21,23H,7-9,12H2,1-2H3/t17-,21+,23+/m1/s1
InChIKeyYVJWRLXWTXOTLF-FHZYATBESA-N
XLogP5.28
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole (CID 58393554) is 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole is Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@H]2N2CC[C@@H](F)C2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
The InChIKey is YVJWRLXWTXOTLF-FHZYATBESA-N. The full InChI is InChI=1S/C23H23Cl2FN4O/c1-13-27-28-14(2)30(13)18-5-6-22(20(25)11-18)31-23-19-10-16(24)4-3-15(19)9-21(23)29-8-7-17(26)12-29/h3-6,10-11,17,21,23H,7-9,12H2,1-2H3/t17-,21+,23+/m1/s1.
What are the key properties of 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole?
4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole has a molecular weight of 461.37 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[(1S,2S)-6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 58393554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).