1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one

C21H20F3N5O — CID 170739668

IUPAC1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one
SMILESCn1cnc(-c2cc(CN3CCNC3=O)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H20F3N5O/c1-28-12-19(26-13-28)17-10-14(11-29-9-8-25-20(29)30)2-7-18(17)27-16-5-3-15(4-6-16)21(22,23)24/h2-7,10,12-13,27H,8-9,11H2,1H3,(H,25,30)
InChIKeyBUBYFNQSYLJJNT-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.37
Rot. Bonds5

About 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one

1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one (PubChem CID 170739668) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one
PubChem CID170739668
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one
SMILESCn1cnc(-c2cc(CN3CCNC3=O)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H20F3N5O/c1-28-12-19(26-13-28)17-10-14(11-29-9-8-25-20(29)30)2-7-18(17)27-16-5-3-15(4-6-16)21(22,23)24/h2-7,10,12-13,27H,8-9,11H2,1H3,(H,25,30)
InChIKeyBUBYFNQSYLJJNT-UHFFFAOYSA-N
XLogP4.37
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one (CID 170739668) is 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one is Cn1cnc(-c2cc(CN3CCNC3=O)ccc2Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one?
The InChIKey is BUBYFNQSYLJJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-28-12-19(26-13-28)17-10-14(11-29-9-8-25-20(29)30)2-7-18(17)27-16-5-3-15(4-6-16)21(22,23)24/h2-7,10,12-13,27H,8-9,11H2,1H3,(H,25,30).
What are the key properties of 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one?
1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one has a molecular weight of 415.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 170739668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).