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

C21H24F4N2O — CID 44578024

IUPAC(2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H24F4N2O/c1-28-18-10-9-15(20(22)21(23,24)25)12-16(18)13-27-17-8-5-11-26-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,26-27H,5,8,11,13H2,1H3/t17-,19-,20?/m0/s1
InChIKeySNZRUAABGYAKBS-CTCAENTCSA-N
MW396.43 g/mol
LogP4.85
Rot. Bonds6

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

(2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44578024) has the molecular formula C21H24F4N2O and a molecular weight of 396.43 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44578024
Molecular FormulaC21H24F4N2O
Molecular Weight396.43 g/mol
Exact Mass396.18
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H24F4N2O/c1-28-18-10-9-15(20(22)21(23,24)25)12-16(18)13-27-17-8-5-11-26-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,26-27H,5,8,11,13H2,1H3/t17-,19-,20?/m0/s1
InChIKeySNZRUAABGYAKBS-CTCAENTCSA-N
XLogP4.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.85
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-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 44578024) is (2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(C(F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is SNZRUAABGYAKBS-CTCAENTCSA-N. The full InChI is InChI=1S/C21H24F4N2O/c1-28-18-10-9-15(20(22)21(23,24)25)12-16(18)13-27-17-8-5-11-26-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,26-27H,5,8,11,13H2,1H3/t17-,19-,20?/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methoxy-5-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 396.43 g/mol, XLogP of 4.85, 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-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44578024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).