(2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine

C27H29F2NO — CID 142098068

IUPAC(2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine
SMILESCc1ccc(CCN2CCC[C@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F2NO/c1-20-4-6-21(7-5-20)16-18-30-17-2-3-26(30)19-31-27(22-8-12-24(28)13-9-22)23-10-14-25(29)15-11-23/h4-15,26-27H,2-3,16-19H2,1H3/t26-/m0/s1
InChIKeySLTQVNJPVIQQHO-SANMLTNESA-N
MW421.53 g/mol
LogP6.09
Rot. Bonds8

About (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine

(2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine (PubChem CID 142098068) has the molecular formula C27H29F2NO and a molecular weight of 421.53 g/mol. Its IUPAC name is (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine
PubChem CID142098068
Molecular FormulaC27H29F2NO
Molecular Weight421.53 g/mol
Exact Mass421.22
IUPAC Name(2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine
SMILESCc1ccc(CCN2CCC[C@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F2NO/c1-20-4-6-21(7-5-20)16-18-30-17-2-3-26(30)19-31-27(22-8-12-24(28)13-9-22)23-10-14-25(29)15-11-23/h4-15,26-27H,2-3,16-19H2,1H3/t26-/m0/s1
InChIKeySLTQVNJPVIQQHO-SANMLTNESA-N
XLogP6.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Vanoxerine
CID 3455
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
Difeterol
CID 208836
3alpha-Bis(4-fluorophenyl)methoxytropane
CID 6604776
Pyrrolidine, 1-(2-(bis(4-fluorophenyl)methoxy)ethyl)-, hydrochloride
CID 3024524
Pyrrolidine, 1-(2-(1,1-bis(4-fluorophenyl)ethoxy)ethyl)-, hydrochloride
CID 3024531
1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(2-phenylethyl)piperazine
CID 12634880
1-[(2S)-2-benzylpropyl]-4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazine
CID 24825318
1-[(2R)-2-benzylpropyl]-4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazine
CID 24825319
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2S)-2-methoxy-3-phenylpropyl]piperazine
CID 24825322
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2R)-2-methoxy-3-phenylpropyl]piperazine
CID 24825323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine?
The IUPAC name of (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine (CID 142098068) is (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine?
The canonical SMILES for (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine is Cc1ccc(CCN2CCC[C@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine?
The InChIKey is SLTQVNJPVIQQHO-SANMLTNESA-N. The full InChI is InChI=1S/C27H29F2NO/c1-20-4-6-21(7-5-20)16-18-30-17-2-3-26(30)19-31-27(22-8-12-24(28)13-9-22)23-10-14-25(29)15-11-23/h4-15,26-27H,2-3,16-19H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine?
(2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine has a molecular weight of 421.53 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methylphenyl)ethyl]pyrrolidine is sourced from PubChem (CID 142098068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).