(1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol

C25H22Cl3FN2O — CID 59570647

IUPAC(1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H]1Cc2cc(F)ccc2[C@H]1N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H22Cl3FN2O/c26-17-3-1-15(2-4-17)23-14-30(9-10-31(23)22-8-5-18(27)13-21(22)28)25-20-7-6-19(29)11-16(20)12-24(25)32/h1-8,11,13,23-25,32H,9-10,12,14H2/t23-,24+,25+/m0/s1
InChIKeyXZIKBBCVDGVGIP-ISJGIBHGSA-N
MW491.82 g/mol
LogP6.31
Rot. Bonds3

About (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol

(1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol (PubChem CID 59570647) has the molecular formula C25H22Cl3FN2O and a molecular weight of 491.82 g/mol. Its IUPAC name is (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol
PubChem CID59570647
Molecular FormulaC25H22Cl3FN2O
Molecular Weight491.82 g/mol
Exact Mass490.08
IUPAC Name(1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H]1Cc2cc(F)ccc2[C@H]1N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H22Cl3FN2O/c26-17-3-1-15(2-4-17)23-14-30(9-10-31(23)22-8-5-18(27)13-21(22)28)25-20-7-6-19(29)11-16(20)12-24(25)32/h1-8,11,13,23-25,32H,9-10,12,14H2/t23-,24+,25+/m0/s1
InChIKeyXZIKBBCVDGVGIP-ISJGIBHGSA-N
XLogP6.31
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol
CID 25165153
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol
CID 59570613
(1R)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 123268162
2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 123331039
2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 123643935
(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 123677808
(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 123741434
(1R)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 123871612
N-(2-chloro-4-fluorophenyl)-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]acetamide
CID 75414617
N-(2-chloro-4-fluorophenyl)-2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetamide
CID 97189406
N-(2-chloro-4-fluorophenyl)-2-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetamide
CID 97189407
N-(2-chloro-4-fluorophenyl)-2-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetamide
CID 124724885

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol (CID 59570647) is (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol is O[C@@H]1Cc2cc(F)ccc2[C@H]1N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol?
The InChIKey is XZIKBBCVDGVGIP-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H22Cl3FN2O/c26-17-3-1-15(2-4-17)23-14-30(9-10-31(23)22-8-5-18(27)13-21(22)28)25-20-7-6-19(29)11-16(20)12-24(25)32/h1-8,11,13,23-25,32H,9-10,12,14H2/t23-,24+,25+/m0/s1.
What are the key properties of (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol?
(1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol has a molecular weight of 491.82 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 59570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).