N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide

C18H33F3N6O3 — CID 140900641

IUPACN-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C18H33F3N6O3/c1-11-10-15(23-9-3-8-22-12(2)28)26-16(24-11)27-17(29)25-13-4-6-14(7-5-13)30-18(19,20)21/h11,13-16,23-24,26H,3-10H2,1-2H3,(H,22,28)(H2,25,27,29)
InChIKeyUAPNPBQSJFKICH-UHFFFAOYSA-N
MW438.50 g/mol
LogP0.83
Rot. Bonds8

About N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide

N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide (PubChem CID 140900641) has the molecular formula C18H33F3N6O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide
PubChem CID140900641
Molecular FormulaC18H33F3N6O3
Molecular Weight438.50 g/mol
Exact Mass438.26
IUPAC NameN-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C18H33F3N6O3/c1-11-10-15(23-9-3-8-22-12(2)28)26-16(24-11)27-17(29)25-13-4-6-14(7-5-13)30-18(19,20)21/h11,13-16,23-24,26H,3-10H2,1-2H3,(H,22,28)(H2,25,27,29)
InChIKeyUAPNPBQSJFKICH-UHFFFAOYSA-N
XLogP0.83
TPSA115.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-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
1-[4-Methyl-6-(propylamino)-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900632

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide (CID 140900641) is N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide is CC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide?
The InChIKey is UAPNPBQSJFKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N6O3/c1-11-10-15(23-9-3-8-22-12(2)28)26-16(24-11)27-17(29)25-13-4-6-14(7-5-13)30-18(19,20)21/h11,13-16,23-24,26H,3-10H2,1-2H3,(H,22,28)(H2,25,27,29).
What are the key properties of N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide?
N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide has a molecular weight of 438.50 g/mol, XLogP of 0.83, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 140900641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).