trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine

C29H33F2N2+ — CID 66571361

IUPACtrans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESFc1cccc(C[N+]2(Cc3cccc(F)c3)CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C29H33F2N2/c30-26-10-4-6-23(16-26)20-33(21-24-7-5-11-27(31)17-24)14-12-22(13-15-33)19-32-29-18-28(29)25-8-2-1-3-9-25/h1-11,16-17,22,28-29,32H,12-15,18-21H2/q+1/t28-,29+/m0/s1
InChIKeyRIGBERDVXHOMRF-URLMMPGGSA-N
MW447.59 g/mol
LogP6.04
Rot. Bonds8

About trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine

trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 66571361) has the molecular formula C29H33F2N2+ and a molecular weight of 447.59 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID66571361
Molecular FormulaC29H33F2N2+
Molecular Weight447.59 g/mol
Exact Mass447.26
IUPAC Nametrans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESFc1cccc(C[N+]2(Cc3cccc(F)c3)CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C29H33F2N2/c30-26-10-4-6-23(16-26)20-33(21-24-7-5-11-27(31)17-24)14-12-22(13-15-33)19-32-29-18-28(29)25-8-2-1-3-9-25/h1-11,16-17,22,28-29,32H,12-15,18-21H2/q+1/t28-,29+/m0/s1
InChIKeyRIGBERDVXHOMRF-URLMMPGGSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine (CID 66571361) is trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine is Fc1cccc(C[N+]2(Cc3cccc(F)c3)CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is RIGBERDVXHOMRF-URLMMPGGSA-N. The full InChI is InChI=1S/C29H33F2N2/c30-26-10-4-6-23(16-26)20-33(21-24-7-5-11-27(31)17-24)14-12-22(13-15-33)19-32-29-18-28(29)25-8-2-1-3-9-25/h1-11,16-17,22,28-29,32H,12-15,18-21H2/q+1/t28-,29+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 447.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 66571361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).