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

C25H22Cl3FN2O — CID 59570613

IUPAC(2S)-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)ccc2C1N1CCN(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-JWDFLIAJSA-N
MW491.82 g/mol
LogP6.31
Rot. Bonds3

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

(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol (PubChem CID 59570613) has the molecular formula C25H22Cl3FN2O and a molecular weight of 491.82 g/mol. Its IUPAC name is (2S)-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(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol
PubChem CID59570613
Molecular FormulaC25H22Cl3FN2O
Molecular Weight491.82 g/mol
Exact Mass490.08
IUPAC Name(2S)-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)ccc2C1N1CCN(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-JWDFLIAJSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol (CID 59570613) is (2S)-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 (2S)-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 (2S)-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)ccc2C1N1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-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-JWDFLIAJSA-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 (2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-2-ol?
(2S)-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 (2S)-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 59570613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).