N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine

C29H34F2N2O — CID 10600218

IUPACN-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine
SMILESFc1ccc(C(OCCN2CCC[C@H]2CNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H34F2N2O/c30-26-14-10-24(11-15-26)29(25-12-16-27(31)17-13-25)34-21-20-33-19-5-9-28(33)22-32-18-4-8-23-6-2-1-3-7-23/h1-3,6-7,10-17,28-29,32H,4-5,8-9,18-22H2/t28-/m0/s1
InChIKeyRNMMMKSJGRTVQB-NDEPHWFRSA-N
MW464.60 g/mol
LogP5.76
Rot. Bonds12

About N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine

N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine (PubChem CID 10600218) has the molecular formula C29H34F2N2O and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine
PubChem CID10600218
Molecular FormulaC29H34F2N2O
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC NameN-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine
SMILESFc1ccc(C(OCCN2CCC[C@H]2CNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H34F2N2O/c30-26-14-10-24(11-15-26)29(25-12-16-27(31)17-13-25)34-21-20-33-19-5-9-28(33)22-32-18-4-8-23-6-2-1-3-7-23/h1-3,6-7,10-17,28-29,32H,4-5,8-9,18-22H2/t28-/m0/s1
InChIKeyRNMMMKSJGRTVQB-NDEPHWFRSA-N
XLogP5.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 10788465
[1-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]pyrrolidin-2-yl]methanol
CID 67960833
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
CID 10239703
N-(3-benzhydryloxypropyl)-3-phenylpropan-1-amine
CID 86174020
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine
CID 10025195
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
4-[2-[(4-fluorophenyl)-thiophen-2-ylmethoxy]ethyl]-1-(3-phenylpropyl)piperidine
CID 10812888
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-phenylethanamine;(Z)-but-2-enedioic acid
CID 20839307
4-phenyl-N-[[(2R)-1-(2-phenylethyl)pyrrolidin-2-yl]methyl]butanamide
CID 11385742
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350
(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 159429693

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine (CID 10600218) is N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine is Fc1ccc(C(OCCN2CCC[C@H]2CNCCCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
The InChIKey is RNMMMKSJGRTVQB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34F2N2O/c30-26-14-10-24(11-15-26)29(25-12-16-27(31)17-13-25)34-21-20-33-19-5-9-28(33)22-32-18-4-8-23-6-2-1-3-7-23/h1-3,6-7,10-17,28-29,32H,4-5,8-9,18-22H2/t28-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine has a molecular weight of 464.60 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 10600218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).