1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one

C20H20F4N4O2 — CID 166100712

IUPAC1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](Nc2ncc(F)cn2)C1
InChIInChI=1S/C20H20F4N4O2/c1-2-18(29)28-8-7-17(16(11-28)27-19-25-9-15(21)10-26-19)30-12-13-3-5-14(6-4-13)20(22,23)24/h2-6,9-10,16-17H,1,7-8,11-12H2,(H,25,26,27)/t16-,17-/m1/s1
InChIKeySFDFWLOUMCBPQJ-IAGOWNOFSA-N
MW424.40 g/mol
LogP3.42
Rot. Bonds6

About 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166100712) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID166100712
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](Nc2ncc(F)cn2)C1
InChIInChI=1S/C20H20F4N4O2/c1-2-18(29)28-8-7-17(16(11-28)27-19-25-9-15(21)10-26-19)30-12-13-3-5-14(6-4-13)20(22,23)24/h2-6,9-10,16-17H,1,7-8,11-12H2,(H,25,26,27)/t16-,17-/m1/s1
InChIKeySFDFWLOUMCBPQJ-IAGOWNOFSA-N
XLogP3.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.42
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-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one (CID 166100712) is 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](Nc2ncc(F)cn2)C1.
What is the InChIKey of 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SFDFWLOUMCBPQJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-2-18(29)28-8-7-17(16(11-28)27-19-25-9-15(21)10-26-19)30-12-13-3-5-14(6-4-13)20(22,23)24/h2-6,9-10,16-17H,1,7-8,11-12H2,(H,25,26,27)/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 424.40 g/mol, XLogP of 3.42, 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-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).