[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol

C20H30F3N3O — CID 72886394

IUPAC[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H30F3N3O/c1-2-24-6-8-25(9-7-24)12-17-13-26(14-18(17)15-27)11-16-4-3-5-19(10-16)20(21,22)23/h3-5,10,17-18,27H,2,6-9,11-15H2,1H3/t17-,18-/m1/s1
InChIKeySARYMJXREYMZQX-QZTJIDSGSA-N
MW385.47 g/mol
LogP2.38
Rot. Bonds6

About [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 72886394) has the molecular formula C20H30F3N3O and a molecular weight of 385.47 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol
PubChem CID72886394
Molecular FormulaC20H30F3N3O
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Name[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2CO)CC1
InChIInChI=1S/C20H30F3N3O/c1-2-24-6-8-25(9-7-24)12-17-13-26(14-18(17)15-27)11-16-4-3-5-19(10-16)20(21,22)23/h3-5,10,17-18,27H,2,6-9,11-15H2,1H3/t17-,18-/m1/s1
InChIKeySARYMJXREYMZQX-QZTJIDSGSA-N
XLogP2.38
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol 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,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol (CID 72886394) is [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is SARYMJXREYMZQX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30F3N3O/c1-2-24-6-8-25(9-7-24)12-17-13-26(14-18(17)15-27)11-16-4-3-5-19(10-16)20(21,22)23/h3-5,10,17-18,27H,2,6-9,11-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 385.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72886394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).