1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

C17H32F4N6O2 — CID 142295369

IUPAC1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCN(C)CCCNC1NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)NCC1F
InChIInChI=1S/C17H32F4N6O2/c1-27(2)9-3-8-22-14-13(18)10-23-15(25-14)26-16(28)24-11-4-6-12(7-5-11)29-17(19,20)21/h11-15,22-23,25H,3-10H2,1-2H3,(H2,24,26,28)
InChIKeyMPWSDJKDFXBWEC-UHFFFAOYSA-N
MW428.48 g/mol
LogP0.82
Rot. Bonds8

About 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 142295369) has the molecular formula C17H32F4N6O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID142295369
Molecular FormulaC17H32F4N6O2
Molecular Weight428.48 g/mol
Exact Mass428.25
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCN(C)CCCNC1NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)NCC1F
InChIInChI=1S/C17H32F4N6O2/c1-27(2)9-3-8-22-14-13(18)10-23-15(25-14)26-16(28)24-11-4-6-12(7-5-11)29-17(19,20)21/h11-15,22-23,25H,3-10H2,1-2H3,(H2,24,26,28)
InChIKeyMPWSDJKDFXBWEC-UHFFFAOYSA-N
XLogP0.82
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea with MolForge

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Related Compounds

1-(1-Acetylpiperidin-4-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 118348960
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900407
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900462
1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900481
3-[[6-Methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide
CID 140900491
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900494
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900502
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900532
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900562
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900567
1-[4-[(2,2-Difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900588
1-[4-Methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900622

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 142295369) is 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CN(C)CCCNC1NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)NCC1F.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is MPWSDJKDFXBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F4N6O2/c1-27(2)9-3-8-22-14-13(18)10-23-15(25-14)26-16(28)24-11-4-6-12(7-5-11)29-17(19,20)21/h11-15,22-23,25H,3-10H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 428.48 g/mol, XLogP of 0.82, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 142295369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).