[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol

C18H27F3N4O — CID 72860572

IUPAC[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncccc3C(F)(F)F)C[C@@H]2CO)CC1
InChIInChI=1S/C18H27F3N4O/c1-2-23-6-8-24(9-7-23)10-14-11-25(12-15(14)13-26)17-16(18(19,20)21)4-3-5-22-17/h3-5,14-15,26H,2,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyXYDLITLZIBROSM-HUUCEWRRSA-N
MW372.44 g/mol
LogP1.78
Rot. Bonds5

About [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol (PubChem CID 72860572) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
PubChem CID72860572
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncccc3C(F)(F)F)C[C@@H]2CO)CC1
InChIInChI=1S/C18H27F3N4O/c1-2-23-6-8-24(9-7-23)10-14-11-25(12-15(14)13-26)17-16(18(19,20)21)4-3-5-22-17/h3-5,14-15,26H,2,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyXYDLITLZIBROSM-HUUCEWRRSA-N
XLogP1.78
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol (CID 72860572) is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(c3ncccc3C(F)(F)F)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
The InChIKey is XYDLITLZIBROSM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-2-23-6-8-24(9-7-23)10-14-11-25(12-15(14)13-26)17-16(18(19,20)21)4-3-5-22-17/h3-5,14-15,26H,2,6-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol has a molecular weight of 372.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72860572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).