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

C22H27F3N2O — CID 44577989

IUPAC(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/m0/s1
InChIKeyPRVMNKWTNJEKFJ-XHRKEWCOSA-N
MW392.47 g/mol
LogP4.94
Rot. Bonds6

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

(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44577989) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44577989
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/m0/s1
InChIKeyPRVMNKWTNJEKFJ-XHRKEWCOSA-N
XLogP4.94
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.94
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-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 44577989) is (2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(C(C)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-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is PRVMNKWTNJEKFJ-XHRKEWCOSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 392.47 g/mol, XLogP of 4.94, 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-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44577989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).