1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea

C13H21ClF4N4O — CID 140900478

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C13H21ClF4N4O/c1-6-4-10(14)21-11(19-6)22-12(23)20-7-2-3-9(15)8(5-7)13(16,17)18/h6-11,19,21H,2-5H2,1H3,(H2,20,22,23)
InChIKeyYOFLHBPHJVXGMM-UHFFFAOYSA-N
MW360.78 g/mol
LogP2.17
Rot. Bonds2

About 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900478) has the molecular formula C13H21ClF4N4O and a molecular weight of 360.78 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900478
Molecular FormulaC13H21ClF4N4O
Molecular Weight360.78 g/mol
Exact Mass360.13
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C13H21ClF4N4O/c1-6-4-10(14)21-11(19-6)22-12(23)20-7-2-3-9(15)8(5-7)13(16,17)18/h6-11,19,21H,2-5H2,1H3,(H2,20,22,23)
InChIKeyYOFLHBPHJVXGMM-UHFFFAOYSA-N
XLogP2.17
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1-Chloroethyl)-3-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)urea
CID 88730005
1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900402
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900410
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900432
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900455
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900463
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea
CID 140900501
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900512
1-[4-Fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900517
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900538
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900542
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900544

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea (CID 140900478) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea is CC1CC(Cl)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is YOFLHBPHJVXGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF4N4O/c1-6-4-10(14)21-11(19-6)22-12(23)20-7-2-3-9(15)8(5-7)13(16,17)18/h6-11,19,21H,2-5H2,1H3,(H2,20,22,23).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 360.78 g/mol, XLogP of 2.17, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).