N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine

C16H17F3N4O — CID 166100696

IUPACN-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2Nc2ncccn2)cc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)12-4-2-11(3-5-12)10-24-14-9-20-8-13(14)23-15-21-6-1-7-22-15/h1-7,13-14,20H,8-10H2,(H,21,22,23)/t13-,14-/m1/s1
InChIKeyUNDOUHQVWUZWFJ-ZIAGYGMSSA-N
MW338.33 g/mol
LogP2.46
Rot. Bonds5

About N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine

N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 166100696) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID166100696
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC NameN-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2Nc2ncccn2)cc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)12-4-2-11(3-5-12)10-24-14-9-20-8-13(14)23-15-21-6-1-7-22-15/h1-7,13-14,20H,8-10H2,(H,21,22,23)/t13-,14-/m1/s1
InChIKeyUNDOUHQVWUZWFJ-ZIAGYGMSSA-N
XLogP2.46
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine (CID 166100696) is N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine is FC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2Nc2ncccn2)cc1.
What is the InChIKey of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is UNDOUHQVWUZWFJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)12-4-2-11(3-5-12)10-24-14-9-20-8-13(14)23-15-21-6-1-7-22-15/h1-7,13-14,20H,8-10H2,(H,21,22,23)/t13-,14-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine?
N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 338.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166100696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).