1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C19H19F3N4O2 — CID 166101064

IUPAC1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2ncccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H19F3N4O2/c1-2-17(27)26-10-15(25-18-23-8-3-9-24-18)16(11-26)28-12-13-4-6-14(7-5-13)19(20,21)22/h2-9,15-16H,1,10-12H2,(H,23,24,25)/t15-,16-/m1/s1
InChIKeyMCHRKKWXIGHYBU-HZPDHXFCSA-N
MW392.38 g/mol
LogP2.89
Rot. Bonds6

About 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166101064) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166101064
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2ncccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H19F3N4O2/c1-2-17(27)26-10-15(25-18-23-8-3-9-24-18)16(11-26)28-12-13-4-6-14(7-5-13)19(20,21)22/h2-9,15-16H,1,10-12H2,(H,23,24,25)/t15-,16-/m1/s1
InChIKeyMCHRKKWXIGHYBU-HZPDHXFCSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166101064) is 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2ncccn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MCHRKKWXIGHYBU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-2-17(27)26-10-15(25-18-23-8-3-9-24-18)16(11-26)28-12-13-4-6-14(7-5-13)19(20,21)22/h2-9,15-16H,1,10-12H2,(H,23,24,25)/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 392.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(pyrimidin-2-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166101064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).