(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine

C21H21F6NO — CID 16747591

IUPAC(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine
SMILESCc1ccccc1[C@@H]1CNC[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13-4-2-3-5-18(13)19-10-28-9-15(19)12-29-11-14-6-16(20(22,23)24)8-17(7-14)21(25,26)27/h2-8,15,19,28H,9-12H2,1H3/t15-,19-/m1/s1
InChIKeyZTAHMLRECRDNFQ-DNVCBOLYSA-N
MW417.39 g/mol
LogP5.55
Rot. Bonds5

About (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine

(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine (PubChem CID 16747591) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine
PubChem CID16747591
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine
SMILESCc1ccccc1[C@@H]1CNC[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c1-13-4-2-3-5-18(13)19-10-28-9-15(19)12-29-11-14-6-16(20(22,23)24)8-17(7-14)21(25,26)27/h2-8,15,19,28H,9-12H2,1H3/t15-,19-/m1/s1
InChIKeyZTAHMLRECRDNFQ-DNVCBOLYSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine?
The IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine (CID 16747591) is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine?
The canonical SMILES for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine is Cc1ccccc1[C@@H]1CNC[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine?
The InChIKey is ZTAHMLRECRDNFQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H21F6NO/c1-13-4-2-3-5-18(13)19-10-28-9-15(19)12-29-11-14-6-16(20(22,23)24)8-17(7-14)21(25,26)27/h2-8,15,19,28H,9-12H2,1H3/t15-,19-/m1/s1.
What are the key properties of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine?
(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine has a molecular weight of 417.39 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-methylphenyl)pyrrolidine is sourced from PubChem (CID 16747591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).