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

C15H21F3N4O — CID 70731289

IUPAC[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1CN1CCCC1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)13-3-4-19-14(20-13)22-8-11(12(9-22)10-23)7-21-5-1-2-6-21/h3-4,11-12,23H,1-2,5-10H2/t11-,12-/m1/s1
InChIKeyDJSDHMPBQKPKPT-VXGBXAGGSA-N
MW330.35 g/mol
LogP1.64
Rot. Bonds4

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

[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol (PubChem CID 70731289) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
PubChem CID70731289
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1CN1CCCC1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)13-3-4-19-14(20-13)22-8-11(12(9-22)10-23)7-21-5-1-2-6-21/h3-4,11-12,23H,1-2,5-10H2/t11-,12-/m1/s1
InChIKeyDJSDHMPBQKPKPT-VXGBXAGGSA-N
XLogP1.64
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol (CID 70731289) is [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol is OC[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1CN1CCCC1.
What is the InChIKey of [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol?
The InChIKey is DJSDHMPBQKPKPT-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21F3N4O/c16-15(17,18)13-3-4-19-14(20-13)22-8-11(12(9-22)10-23)7-21-5-1-2-6-21/h3-4,11-12,23H,1-2,5-10H2/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol has a molecular weight of 330.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70731289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).