(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride

C20H20ClF6NO — CID 11590273

IUPAC(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride
SMILESCl.FC(F)(F)c1cc(COC[C@H]2CNC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO.ClH/c21-19(22,23)16-6-13(7-17(8-16)20(24,25)26)11-28-12-15-9-27-10-18(15)14-4-2-1-3-5-14;/h1-8,15,18,27H,9-12H2;1H/t15-,18-;/m1./s1
InChIKeyPERDCOVRKCARTC-KQKCUOLZSA-N
MW439.83 g/mol
LogP5.67
Rot. Bonds5

About (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride

(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride (PubChem CID 11590273) has the molecular formula C20H20ClF6NO and a molecular weight of 439.83 g/mol. Its IUPAC name is (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride
PubChem CID11590273
Molecular FormulaC20H20ClF6NO
Molecular Weight439.83 g/mol
Exact Mass439.11
IUPAC Name(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride
SMILESCl.FC(F)(F)c1cc(COC[C@H]2CNC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO.ClH/c21-19(22,23)16-6-13(7-17(8-16)20(24,25)26)11-28-12-15-9-27-10-18(15)14-4-2-1-3-5-14;/h1-8,15,18,27H,9-12H2;1H/t15-,18-;/m1./s1
InChIKeyPERDCOVRKCARTC-KQKCUOLZSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.83
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-(2-methoxyethyl)cyclopentanamine
CID 9891865
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-N-ethyl-2-(4-fluorophenyl)cyclopentanamine
CID 22885691
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-methylcyclopentanamine
CID 22885692
(3aR,4R,5S,7aS)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)octahydro-1H-isoindole
CID 24993312
(+/-)-trans-3-(3,5-bis(trifluoromethyl)benzyloxy)-N-methyl-2-phenylcyclopentanamine
CID 44415550
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperidine
CID 10364638
4-Phenyl-4-(2-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10548166
4-Phenyl-4-(3-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10620143
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-N-cyclopropyl-3-phenylcyclopentan-1-amine
CID 11518191
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-phenylazocane
CID 11619202
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)cyclopentanamine
CID 22885690

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride?
The IUPAC name of (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride (CID 11590273) is (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride.
What is the SMILES notation for (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride?
The canonical SMILES for (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride is Cl.FC(F)(F)c1cc(COC[C@H]2CNC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride?
The InChIKey is PERDCOVRKCARTC-KQKCUOLZSA-N. The full InChI is InChI=1S/C20H19F6NO.ClH/c21-19(22,23)16-6-13(7-17(8-16)20(24,25)26)11-28-12-15-9-27-10-18(15)14-4-2-1-3-5-14;/h1-8,15,18,27H,9-12H2;1H/t15-,18-;/m1./s1.
What are the key properties of (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride?
(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride has a molecular weight of 439.83 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine;hydrochloride is sourced from PubChem (CID 11590273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).