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

C15H27ClF3N5O2 — CID 140900500

IUPAC1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C15H27ClF3N5O2/c1-8-6-12(20-4-5-25)23-13(21-8)24-14(26)22-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,20-21,23,25H,2-7H2,1H3,(H2,22,24,26)
InChIKeyREIJBBFQFOXVAS-UHFFFAOYSA-N
MW401.86 g/mol
LogP0.79
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900500) has the molecular formula C15H27ClF3N5O2 and a molecular weight of 401.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900500
Molecular FormulaC15H27ClF3N5O2
Molecular Weight401.86 g/mol
Exact Mass401.18
IUPAC Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C15H27ClF3N5O2/c1-8-6-12(20-4-5-25)23-13(21-8)24-14(26)22-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,20-21,23,25H,2-7H2,1H3,(H2,22,24,26)
InChIKeyREIJBBFQFOXVAS-UHFFFAOYSA-N
XLogP0.79
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.86
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900432
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900454
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900458
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-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900523
3-[[2-[[4-Chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900569
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900571
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900609
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
1-[4-Fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900643

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900500) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCO)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-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is REIJBBFQFOXVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClF3N5O2/c1-8-6-12(20-4-5-25)23-13(21-8)24-14(26)22-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,20-21,23,25H,2-7H2,1H3,(H2,22,24,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 401.86 g/mol, XLogP of 0.79, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).