5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine

C22H22ClF3N4O2 — CID 129167296

IUPAC5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2cc(Cl)ncc2C(F)(F)F)nc1
InChIInChI=1S/C22H22ClF3N4O2/c1-12(13(2)19-6-5-15(31-4)8-28-19)11-32-21-17(9-27-14(3)30-21)16-7-20(23)29-10-18(16)22(24,25)26/h5-10,12-13H,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyXJHSPQDGVFMPIS-OLZOCXBDSA-N
MW466.89 g/mol
LogP5.74
Rot. Bonds7

About 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine

5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine (PubChem CID 129167296) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine
PubChem CID129167296
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2cc(Cl)ncc2C(F)(F)F)nc1
InChIInChI=1S/C22H22ClF3N4O2/c1-12(13(2)19-6-5-15(31-4)8-28-19)11-32-21-17(9-27-14(3)30-21)16-7-20(23)29-10-18(16)22(24,25)26/h5-10,12-13H,11H2,1-4H3/t12-,13+/m1/s1
InChIKeyXJHSPQDGVFMPIS-OLZOCXBDSA-N
XLogP5.74
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine (CID 129167296) is 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine is COc1ccc([C@@H](C)[C@H](C)COc2nc(C)ncc2-c2cc(Cl)ncc2C(F)(F)F)nc1.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?
The InChIKey is XJHSPQDGVFMPIS-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-12(13(2)19-6-5-15(31-4)8-28-19)11-32-21-17(9-27-14(3)30-21)16-7-20(23)29-10-18(16)22(24,25)26/h5-10,12-13H,11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine?
5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine has a molecular weight of 466.89 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-4-[(2S,3S)-3-(5-methoxy-2-pyridinyl)-2-methylbutoxy]-2-methylpyrimidine is sourced from PubChem (CID 129167296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).