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

C16H17F3N4O — CID 166100622

IUPACN-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2Nc2ccncn2)cc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)12-3-1-11(2-4-12)9-24-14-8-21-7-13(14)23-15-5-6-20-10-22-15/h1-6,10,13-14,21H,7-9H2,(H,20,22,23)/t13-,14-/m1/s1
InChIKeyZLNGOJZHIHSMIT-ZIAGYGMSSA-N
MW338.33 g/mol
LogP2.46
Rot. Bonds5

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

N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 166100622) 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-4-amine.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID166100622
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC NameN-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2Nc2ccncn2)cc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)12-3-1-11(2-4-12)9-24-14-8-21-7-13(14)23-15-5-6-20-10-22-15/h1-6,10,13-14,21H,7-9H2,(H,20,22,23)/t13-,14-/m1/s1
InChIKeyZLNGOJZHIHSMIT-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

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

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Related Compounds

US9790230, Example 21
CID 129115592
US9790230, Example 23
CID 129115602
US9790230, Example 31
CID 129115610
US9790230, Example 80
CID 129115618
US9790230, Example 83
CID 129115620
2-fluoro-1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 164517031
1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one
CID 166100712
1-[4-Pyrimidin-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 166100749
1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101064
1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 171537039
7-[(4-fluorophenyl)methoxy]-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 9906215
(7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458482

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine (CID 166100622) is N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine is FC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2Nc2ccncn2)cc1.
What is the InChIKey of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is ZLNGOJZHIHSMIT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)12-3-1-11(2-4-12)9-24-14-8-21-7-13(14)23-15-5-6-20-10-22-15/h1-6,10,13-14,21H,7-9H2,(H,20,22,23)/t13-,14-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine?
N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-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-4-amine is sourced from PubChem (CID 166100622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).