(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine

C24H29F3N2O3S — CID 67310925

IUPAC(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine
SMILESCS(=O)(=O)c1ccc(O[C@@H]2c3ccccc3C[C@@H]2N2CCC[C@@H](NCCC(F)(F)F)C2)cc1
InChIInChI=1S/C24H29F3N2O3S/c1-33(30,31)20-10-8-19(9-11-20)32-23-21-7-3-2-5-17(21)15-22(23)29-14-4-6-18(16-29)28-13-12-24(25,26)27/h2-3,5,7-11,18,22-23,28H,4,6,12-16H2,1H3/t18-,22+,23-/m1/s1
InChIKeyHZQATIPXVMHVIP-YFXJRYMSSA-N
MW482.57 g/mol
LogP4.14
Rot. Bonds7

About (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine

(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine (PubChem CID 67310925) has the molecular formula C24H29F3N2O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine
PubChem CID67310925
Molecular FormulaC24H29F3N2O3S
Molecular Weight482.57 g/mol
Exact Mass482.19
IUPAC Name(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine
SMILESCS(=O)(=O)c1ccc(O[C@@H]2c3ccccc3C[C@@H]2N2CCC[C@@H](NCCC(F)(F)F)C2)cc1
InChIInChI=1S/C24H29F3N2O3S/c1-33(30,31)20-10-8-19(9-11-20)32-23-21-7-3-2-5-17(21)15-22(23)29-14-4-6-18(16-29)28-13-12-24(25,26)27/h2-3,5,7-11,18,22-23,28H,4,6,12-16H2,1H3/t18-,22+,23-/m1/s1
InChIKeyHZQATIPXVMHVIP-YFXJRYMSSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine?
The IUPAC name of (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine (CID 67310925) is (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine?
The canonical SMILES for (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine is CS(=O)(=O)c1ccc(O[C@@H]2c3ccccc3C[C@@H]2N2CCC[C@@H](NCCC(F)(F)F)C2)cc1.
What is the InChIKey of (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine?
The InChIKey is HZQATIPXVMHVIP-YFXJRYMSSA-N. The full InChI is InChI=1S/C24H29F3N2O3S/c1-33(30,31)20-10-8-19(9-11-20)32-23-21-7-3-2-5-17(21)15-22(23)29-14-4-6-18(16-29)28-13-12-24(25,26)27/h2-3,5,7-11,18,22-23,28H,4,6,12-16H2,1H3/t18-,22+,23-/m1/s1.
What are the key properties of (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine?
(3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine has a molecular weight of 482.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S)-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-N-(3,3,3-trifluoropropyl)piperidin-3-amine is sourced from PubChem (CID 67310925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).