(2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine

C22H26F4N2O — CID 44578025

IUPAC(2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(C)(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H26F4N2O/c1-21(23,22(24,25)26)17-10-11-19(29-2)16(13-17)14-28-18-9-6-12-27-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,27-28H,6,9,12,14H2,1-2H3/t18-,20-,21?/m0/s1
InChIKeyDDAIJXKHFPVBNX-WZENJKSDSA-N
MW410.46 g/mol
LogP5.03
Rot. Bonds6

About (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44578025) has the molecular formula C22H26F4N2O and a molecular weight of 410.46 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44578025
Molecular FormulaC22H26F4N2O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(C)(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H26F4N2O/c1-21(23,22(24,25)26)17-10-11-19(29-2)16(13-17)14-28-18-9-6-12-27-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,27-28H,6,9,12,14H2,1-2H3/t18-,20-,21?/m0/s1
InChIKeyDDAIJXKHFPVBNX-WZENJKSDSA-N
XLogP5.03
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 44578025) is (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(C(C)(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is DDAIJXKHFPVBNX-WZENJKSDSA-N. The full InChI is InChI=1S/C22H26F4N2O/c1-21(23,22(24,25)26)17-10-11-19(29-2)16(13-17)14-28-18-9-6-12-27-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,27-28H,6,9,12,14H2,1-2H3/t18-,20-,21?/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 410.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methoxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44578025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).