(3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

C21H24ClFN2O — CID 172824458

IUPAC(3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESCc1cccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC[C@@H](N)C2)c1
InChIInChI=1S/C21H24ClFN2O/c1-13-4-2-6-16(8-13)26-21-18-9-14(22)10-19(23)17(18)11-20(21)25-7-3-5-15(24)12-25/h2,4,6,8-10,15,20-21H,3,5,7,11-12,24H2,1H3/t15-,20+,21+/m1/s1
InChIKeyURBNETVZUYECQV-NQERJWCQSA-N
MW374.89 g/mol
LogP4.26
Rot. Bonds3

About (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

(3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (PubChem CID 172824458) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
PubChem CID172824458
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name(3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESCc1cccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC[C@@H](N)C2)c1
InChIInChI=1S/C21H24ClFN2O/c1-13-4-2-6-16(8-13)26-21-18-9-14(22)10-19(23)17(18)11-20(21)25-7-3-5-15(24)12-25/h2,4,6,8-10,15,20-21H,3,5,7,11-12,24H2,1H3/t15-,20+,21+/m1/s1
InChIKeyURBNETVZUYECQV-NQERJWCQSA-N
XLogP4.26
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The IUPAC name of (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (CID 172824458) is (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The canonical SMILES for (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is Cc1cccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCC[C@@H](N)C2)c1.
What is the InChIKey of (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The InChIKey is URBNETVZUYECQV-NQERJWCQSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c1-13-4-2-6-16(8-13)26-21-18-9-14(22)10-19(23)17(18)11-20(21)25-7-3-5-15(24)12-25/h2,4,6,8-10,15,20-21H,3,5,7,11-12,24H2,1H3/t15-,20+,21+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
(3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine has a molecular weight of 374.89 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-6-chloro-4-fluoro-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is sourced from PubChem (CID 172824458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).