1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine

C19H25F4N5O — CID 165119621

IUPAC1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1ccc(F)c(C(F)(F)F)c1.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C10H10F4N2O.C9H13N3.H2/c1-15-9(17)16-5-6-2-3-8(11)7(4-6)10(12,13)14;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h2-4H,5H2,1H3,(H2,15,16,17);4-6H,1-3,7-8H2;1H
InChIKeyMVSYZQWTOFFJOR-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.99
Rot. Bonds3

About 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine

1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine (PubChem CID 165119621) has the molecular formula C19H25F4N5O and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine.

Molecular Properties

Compound Name1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
PubChem CID165119621
Molecular FormulaC19H25F4N5O
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
SMILESCNC(=O)NCc1ccc(F)c(C(F)(F)F)c1.[H][H].c1cnnc(N2CCCCC2)c1
InChIInChI=1S/C10H10F4N2O.C9H13N3.H2/c1-15-9(17)16-5-6-2-3-8(11)7(4-6)10(12,13)14;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h2-4H,5H2,1H3,(H2,15,16,17);4-6H,1-3,7-8H2;1H
InChIKeyMVSYZQWTOFFJOR-UHFFFAOYSA-N
XLogP3.99
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(naphthalen-2-ylmethyl)urea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119785
1-methyl-3-[(3-methylphenyl)methyl]urea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119475
1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119551
1-[(3-chloro-4-methylphenyl)methyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119858
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119693
3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
1-[2-(2,4-dichlorophenyl)cyclopropyl]-3-methylurea;3-piperidin-1-ylpyridazine
CID 165119967
2-(3,4-difluorophenyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 136513871
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea;2-piperidin-1-ylpyrazine
CID 165120065
3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174344195
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The IUPAC name of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine (CID 165119621) is 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine.
What is the SMILES notation for 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The canonical SMILES for 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine is CNC(=O)NCc1ccc(F)c(C(F)(F)F)c1.[H][H].c1cnnc(N2CCCCC2)c1.
What is the InChIKey of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
The InChIKey is MVSYZQWTOFFJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O.C9H13N3.H2/c1-15-9(17)16-5-6-2-3-8(11)7(4-6)10(12,13)14;1-2-7-12(8-3-1)9-5-4-6-10-11-9;/h2-4H,5H2,1H3,(H2,15,16,17);4-6H,1-3,7-8H2;1H.
What are the key properties of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine?
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine has a molecular weight of 415.44 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine is sourced from PubChem (CID 165119621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).