[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol

C15H21ClF3N3O — CID 70768899

IUPAC[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESCCN(C)C[C@@H]1CN(c2ncc(C(F)(F)F)cc2Cl)C[C@@H]1CO
InChIInChI=1S/C15H21ClF3N3O/c1-3-21(2)6-10-7-22(8-11(10)9-23)14-13(16)4-12(5-20-14)15(17,18)19/h4-5,10-11,23H,3,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyQNFVCIJOWADJPP-GHMZBOCLSA-N
MW351.80 g/mol
LogP2.75
Rot. Bonds5

About [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (PubChem CID 70768899) has the molecular formula C15H21ClF3N3O and a molecular weight of 351.80 g/mol. Its IUPAC name is [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
PubChem CID70768899
Molecular FormulaC15H21ClF3N3O
Molecular Weight351.80 g/mol
Exact Mass351.13
IUPAC Name[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESCCN(C)C[C@@H]1CN(c2ncc(C(F)(F)F)cc2Cl)C[C@@H]1CO
InChIInChI=1S/C15H21ClF3N3O/c1-3-21(2)6-10-7-22(8-11(10)9-23)14-13(16)4-12(5-20-14)15(17,18)19/h4-5,10-11,23H,3,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyQNFVCIJOWADJPP-GHMZBOCLSA-N
XLogP2.75
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (CID 70768899) is [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is CCN(C)C[C@@H]1CN(c2ncc(C(F)(F)F)cc2Cl)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is QNFVCIJOWADJPP-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H21ClF3N3O/c1-3-21(2)6-10-7-22(8-11(10)9-23)14-13(16)4-12(5-20-14)15(17,18)19/h4-5,10-11,23H,3,6-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 351.80 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[[ethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70768899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).