(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride

C11H16ClF3N4O — CID 154905409

IUPAC(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1nc(C(F)(F)F)ncc1CN1C[C@@H](N)[C@H](O)C1.Cl
InChIInChI=1S/C11H15F3N4O.ClH/c1-6-7(2-16-10(17-6)11(12,13)14)3-18-4-8(15)9(19)5-18;/h2,8-9,19H,3-5,15H2,1H3;1H/t8-,9-;/m1./s1
InChIKeyYQQNUFUSQJUCCY-VTLYIQCISA-N
MW312.72 g/mol
LogP0.73
Rot. Bonds2

About (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride

(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 154905409) has the molecular formula C11H16ClF3N4O and a molecular weight of 312.72 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID154905409
Molecular FormulaC11H16ClF3N4O
Molecular Weight312.72 g/mol
Exact Mass312.10
IUPAC Name(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1nc(C(F)(F)F)ncc1CN1C[C@@H](N)[C@H](O)C1.Cl
InChIInChI=1S/C11H15F3N4O.ClH/c1-6-7(2-16-10(17-6)11(12,13)14)3-18-4-8(15)9(19)5-18;/h2,8-9,19H,3-5,15H2,1H3;1H/t8-,9-;/m1./s1
InChIKeyYQQNUFUSQJUCCY-VTLYIQCISA-N
XLogP0.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride (CID 154905409) is (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride is Cc1nc(C(F)(F)F)ncc1CN1C[C@@H](N)[C@H](O)C1.Cl.
What is the InChIKey of (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is YQQNUFUSQJUCCY-VTLYIQCISA-N. The full InChI is InChI=1S/C11H15F3N4O.ClH/c1-6-7(2-16-10(17-6)11(12,13)14)3-18-4-8(15)9(19)5-18;/h2,8-9,19H,3-5,15H2,1H3;1H/t8-,9-;/m1./s1.
What are the key properties of (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride?
(3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 312.72 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 154905409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).