1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one

C22H25F4N5O2 — CID 168862984

IUPAC1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one
SMILESCCn1cc(C(C)n2ccn(-c3cc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3F)c2=O)cn1
InChIInChI=1S/C22H25F4N5O2/c1-4-29-13-16(11-27-29)15(3)30-5-6-31(21(30)32)19-10-17(28-7-8-33-14(2)12-28)9-18(20(19)23)22(24,25)26/h5-6,9-11,13-15H,4,7-8,12H2,1-3H3/t14-,15?/m1/s1
InChIKeyDIIAHCRNICJFGO-GICMACPYSA-N
MW467.47 g/mol
LogP3.85
Rot. Bonds5

About 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one

1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one (PubChem CID 168862984) has the molecular formula C22H25F4N5O2 and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one
PubChem CID168862984
Molecular FormulaC22H25F4N5O2
Molecular Weight467.47 g/mol
Exact Mass467.19
IUPAC Name1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one
SMILESCCn1cc(C(C)n2ccn(-c3cc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3F)c2=O)cn1
InChIInChI=1S/C22H25F4N5O2/c1-4-29-13-16(11-27-29)15(3)30-5-6-31(21(30)32)19-10-17(28-7-8-33-14(2)12-28)9-18(20(19)23)22(24,25)26/h5-6,9-11,13-15H,4,7-8,12H2,1-3H3/t14-,15?/m1/s1
InChIKeyDIIAHCRNICJFGO-GICMACPYSA-N
XLogP3.85
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one (CID 168862984) is 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one is CCn1cc(C(C)n2ccn(-c3cc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3F)c2=O)cn1.
What is the InChIKey of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one?
The InChIKey is DIIAHCRNICJFGO-GICMACPYSA-N. The full InChI is InChI=1S/C22H25F4N5O2/c1-4-29-13-16(11-27-29)15(3)30-5-6-31(21(30)32)19-10-17(28-7-8-33-14(2)12-28)9-18(20(19)23)22(24,25)26/h5-6,9-11,13-15H,4,7-8,12H2,1-3H3/t14-,15?/m1/s1.
What are the key properties of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one?
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one has a molecular weight of 467.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one is sourced from PubChem (CID 168862984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).