[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

C17H26F3N5O — CID 70715894

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)C[C@@H]1CO
InChIInChI=1S/C17H26F3N5O/c1-23(2)8-12-9-25(10-13(12)11-26)15-7-14(17(18,19)20)21-16(22-15)24-5-3-4-6-24/h7,12-13,26H,3-6,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyRGIITXWVHQEULR-CHWSQXEVSA-N
MW373.42 g/mol
LogP1.70
Rot. Bonds5

About [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 70715894) has the molecular formula C17H26F3N5O and a molecular weight of 373.42 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID70715894
Molecular FormulaC17H26F3N5O
Molecular Weight373.42 g/mol
Exact Mass373.21
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCN(C)C[C@@H]1CN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)C[C@@H]1CO
InChIInChI=1S/C17H26F3N5O/c1-23(2)8-12-9-25(10-13(12)11-26)15-7-14(17(18,19)20)21-16(22-15)24-5-3-4-6-24/h7,12-13,26H,3-6,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyRGIITXWVHQEULR-CHWSQXEVSA-N
XLogP1.70
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol (CID 70715894) is [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol is CN(C)C[C@@H]1CN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is RGIITXWVHQEULR-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H26F3N5O/c1-23(2)8-12-9-25(10-13(12)11-26)15-7-14(17(18,19)20)21-16(22-15)24-5-3-4-6-24/h7,12-13,26H,3-6,8-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 373.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70715894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).