[1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone

C26H22F4N4O3 — CID 129282309

IUPAC[1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3cc(C(F)(F)F)ccc3F)cn1)CC21COC1)N1CCOCC1
InChIInChI=1S/C26H22F4N4O3/c27-21-4-2-18(26(28,29)30)10-19(21)17-11-31-24(32-12-17)34-13-25(14-37-15-25)20-3-1-16(9-22(20)34)23(35)33-5-7-36-8-6-33/h1-4,9-12H,5-8,13-15H2
InChIKeyHVHSWHJHOVYTNB-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.19
Rot. Bonds3

About [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone

[1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone (PubChem CID 129282309) has the molecular formula C26H22F4N4O3 and a molecular weight of 514.48 g/mol. Its IUPAC name is [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
PubChem CID129282309
Molecular FormulaC26H22F4N4O3
Molecular Weight514.48 g/mol
Exact Mass514.16
IUPAC Name[1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)N(c1ncc(-c3cc(C(F)(F)F)ccc3F)cn1)CC21COC1)N1CCOCC1
InChIInChI=1S/C26H22F4N4O3/c27-21-4-2-18(26(28,29)30)10-19(21)17-11-31-24(32-12-17)34-13-25(14-37-15-25)20-3-1-16(9-22(20)34)23(35)33-5-7-36-8-6-33/h1-4,9-12H,5-8,13-15H2
InChIKeyHVHSWHJHOVYTNB-UHFFFAOYSA-N
XLogP4.19
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone (CID 129282309) is [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone is O=C(c1ccc2c(c1)N(c1ncc(-c3cc(C(F)(F)F)ccc3F)cn1)CC21COC1)N1CCOCC1.
What is the InChIKey of [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
The InChIKey is HVHSWHJHOVYTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O3/c27-21-4-2-18(26(28,29)30)10-19(21)17-11-31-24(32-12-17)34-13-25(14-37-15-25)20-3-1-16(9-22(20)34)23(35)33-5-7-36-8-6-33/h1-4,9-12H,5-8,13-15H2.
What are the key properties of [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone?
[1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone has a molecular weight of 514.48 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).