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

C16H29ClF3N5O2 — CID 140900637

IUPAC1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C16H29ClF3N5O2/c1-8-5-13(21-7-9(2)26)24-14(22-8)25-15(27)23-10-3-4-12(17)11(6-10)16(18,19)20/h8-14,21-22,24,26H,3-7H2,1-2H3,(H2,23,25,27)
InChIKeyFKXHJSJQNYTQPB-UHFFFAOYSA-N
MW415.89 g/mol
LogP1.18
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900637) has the molecular formula C16H29ClF3N5O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900637
Molecular FormulaC16H29ClF3N5O2
Molecular Weight415.89 g/mol
Exact Mass415.20
IUPAC Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C16H29ClF3N5O2/c1-8-5-13(21-7-9(2)26)24-14(22-8)25-15(27)23-10-3-4-12(17)11(6-10)16(18,19)20/h8-14,21-22,24,26H,3-7H2,1-2H3,(H2,23,25,27)
InChIKeyFKXHJSJQNYTQPB-UHFFFAOYSA-N
XLogP1.18
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 51.18
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-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-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900500
1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900523
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900587
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-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 156677466

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900637) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC(O)CNC1CC(C)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-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is FKXHJSJQNYTQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClF3N5O2/c1-8-5-13(21-7-9(2)26)24-14(22-8)25-15(27)23-10-3-4-12(17)11(6-10)16(18,19)20/h8-14,21-22,24,26H,3-7H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 415.89 g/mol, XLogP of 1.18, 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-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).