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

C17H31ClF3N5O3 — CID 156677466

IUPAC1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCOCCO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H31ClF3N5O3/c1-10-8-14(22-4-6-29-7-5-27)25-15(23-10)26-16(28)24-11-2-3-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28)
InChIKeyFSLVWASXQUPHIS-UHFFFAOYSA-N
MW445.91 g/mol
LogP0.80
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 156677466) has the molecular formula C17H31ClF3N5O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID156677466
Molecular FormulaC17H31ClF3N5O3
Molecular Weight445.91 g/mol
Exact Mass445.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCOCCO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H31ClF3N5O3/c1-10-8-14(22-4-6-29-7-5-27)25-15(23-10)26-16(28)24-11-2-3-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28)
InChIKeyFSLVWASXQUPHIS-UHFFFAOYSA-N
XLogP0.80
TPSA106.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900417
1-[4-Fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900431
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900492
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900500
1-[4-[2-(2-Hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900537
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900605
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900628
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900630
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900637

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 156677466) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCOCCO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is FSLVWASXQUPHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClF3N5O3/c1-10-8-14(22-4-6-29-7-5-27)25-15(23-10)26-16(28)24-11-2-3-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 445.91 g/mol, XLogP of 0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 156677466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).