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

C20H18ClF6NO — CID 16747651

IUPAC(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine
SMILESFC(F)(F)c1cc(COC[C@H]2CNC[C@H]2c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF6NO/c21-17-3-1-13(2-4-17)18-9-28-8-14(18)11-29-10-12-5-15(19(22,23)24)7-16(6-12)20(25,26)27/h1-7,14,18,28H,8-11H2/t14-,18+/m1/s1
InChIKeyNHGIEFGDAZZCEH-KDOFPFPSSA-N
MW437.81 g/mol
LogP5.90
Rot. Bonds5

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

(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine (PubChem CID 16747651) has the molecular formula C20H18ClF6NO and a molecular weight of 437.81 g/mol. Its IUPAC name is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine
PubChem CID16747651
Molecular FormulaC20H18ClF6NO
Molecular Weight437.81 g/mol
Exact Mass437.10
IUPAC Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine
SMILESFC(F)(F)c1cc(COC[C@H]2CNC[C@H]2c2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF6NO/c21-17-3-1-13(2-4-17)18-9-28-8-14(18)11-29-10-12-5-15(19(22,23)24)7-16(6-12)20(25,26)27/h1-7,14,18,28H,8-11H2/t14-,18+/m1/s1
InChIKeyNHGIEFGDAZZCEH-KDOFPFPSSA-N
XLogP5.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.81
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine?
The IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine (CID 16747651) is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine?
The canonical SMILES for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine is FC(F)(F)c1cc(COC[C@H]2CNC[C@H]2c2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine?
The InChIKey is NHGIEFGDAZZCEH-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H18ClF6NO/c21-17-3-1-13(2-4-17)18-9-28-8-14(18)11-29-10-12-5-15(19(22,23)24)7-16(6-12)20(25,26)27/h1-7,14,18,28H,8-11H2/t14-,18+/m1/s1.
What are the key properties of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine?
(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-chlorophenyl)pyrrolidine has a molecular weight of 437.81 g/mol, XLogP of 5.90, 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-(4-chlorophenyl)pyrrolidine is sourced from PubChem (CID 16747651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).