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

C17H31ClF3N5O2 — CID 140900630

IUPAC1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H31ClF3N5O2/c1-10-8-14(22-6-2-3-7-27)25-15(23-10)26-16(28)24-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28)
InChIKeyMDPFEDKTTIFEBA-UHFFFAOYSA-N
MW429.92 g/mol
LogP1.57
Rot. Bonds7

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900630) has the molecular formula C17H31ClF3N5O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900630
Molecular FormulaC17H31ClF3N5O2
Molecular Weight429.92 g/mol
Exact Mass429.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C17H31ClF3N5O2/c1-10-8-14(22-6-2-3-7-27)25-15(23-10)26-16(28)24-11-4-5-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28)
InChIKeyMDPFEDKTTIFEBA-UHFFFAOYSA-N
XLogP1.57
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900432
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900471
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900473
1-[4-Fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900479
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-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900554
3-[[2-[[4-Chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900569
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-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900637
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 156677463
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-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900630) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCCO)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-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is MDPFEDKTTIFEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClF3N5O2/c1-10-8-14(22-6-2-3-7-27)25-15(23-10)26-16(28)24-11-4-5-13(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-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 429.92 g/mol, XLogP of 1.57, 7 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-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).