(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine

C22H24F6N2O — CID 15549736

IUPAC(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H24F6N2O/c1-31-18-10-9-15(20(21(23,24)25)22(26,27)28)12-16(18)13-30-17-8-5-11-29-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,29-30H,5,8,11,13H2,1H3/t17-,19-/m0/s1
InChIKeyXOHNGGNSGAFTFL-HKUYNNGSSA-N
MW446.44 g/mol
LogP5.49
Rot. Bonds6

About (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 15549736) has the molecular formula C22H24F6N2O and a molecular weight of 446.44 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID15549736
Molecular FormulaC22H24F6N2O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H24F6N2O/c1-31-18-10-9-15(20(21(23,24)25)22(26,27)28)12-16(18)13-30-17-8-5-11-29-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,29-30H,5,8,11,13H2,1H3/t17-,19-/m0/s1
InChIKeyXOHNGGNSGAFTFL-HKUYNNGSSA-N
XLogP5.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine (CID 15549736) is (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(C(C(F)(F)F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is XOHNGGNSGAFTFL-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24F6N2O/c1-31-18-10-9-15(20(21(23,24)25)22(26,27)28)12-16(18)13-30-17-8-5-11-29-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,29-30H,5,8,11,13H2,1H3/t17-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 446.44 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 15549736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).