1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea

C23H25F3N4O3 — CID 46070834

IUPAC1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc(C)ccc1N1CCCN(Cc2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=1S/C23H25F3N4O3/c1-3-10-27-21(31)28-19-13-16(2)8-9-20(19)30-12-5-11-29(22(30)32)15-17-6-4-7-18(14-17)33-23(24,25)26/h3-4,6-9,13-14H,1,5,10-12,15H2,2H3,(H2,27,28,31)
InChIKeyBIQPPASGDAKWGW-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.03
Rot. Bonds7

About 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea

1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea (PubChem CID 46070834) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea
PubChem CID46070834
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc(C)ccc1N1CCCN(Cc2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=1S/C23H25F3N4O3/c1-3-10-27-21(31)28-19-13-16(2)8-9-20(19)30-12-5-11-29(22(30)32)15-17-6-4-7-18(14-17)33-23(24,25)26/h3-4,6-9,13-14H,1,5,10-12,15H2,2H3,(H2,27,28,31)
InChIKeyBIQPPASGDAKWGW-UHFFFAOYSA-N
XLogP5.03
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070442
2,4-difluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070456
4-chloro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46070963
1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
CID 46070813
N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]cyclopropanecarboxamide
CID 46070368
4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070414
N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide
CID 42868918
1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea
CID 46070798
N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-phenylacetamide
CID 46070481
(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 92999639
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]cyclopentanecarboxamide
CID 46070254

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea?
The IUPAC name of 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea (CID 46070834) is 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea is C=CCNC(=O)Nc1cc(C)ccc1N1CCCN(Cc2cccc(OC(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea?
The InChIKey is BIQPPASGDAKWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-3-10-27-21(31)28-19-13-16(2)8-9-20(19)30-12-5-11-29(22(30)32)15-17-6-4-7-18(14-17)33-23(24,25)26/h3-4,6-9,13-14H,1,5,10-12,15H2,2H3,(H2,27,28,31).
What are the key properties of 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea?
1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea has a molecular weight of 462.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea is sourced from PubChem (CID 46070834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).