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

C16H29F3N6O3 — CID 140900491

IUPAC3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide
SMILESCC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C16H29F3N6O3/c1-9-8-13(21-7-6-12(20)26)24-14(22-9)25-15(27)23-10-2-4-11(5-3-10)28-16(17,18)19/h9-11,13-14,21-22,24H,2-8H2,1H3,(H2,20,26)(H2,23,25,27)
InChIKeyNSSQONXNXYGLPW-UHFFFAOYSA-N
MW410.44 g/mol
LogP0.18
Rot. Bonds7

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

3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide (PubChem CID 140900491) has the molecular formula C16H29F3N6O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide
PubChem CID140900491
Molecular FormulaC16H29F3N6O3
Molecular Weight410.44 g/mol
Exact Mass410.23
IUPAC Name3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide
SMILESCC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C16H29F3N6O3/c1-9-8-13(21-7-6-12(20)26)24-14(22-9)25-15(27)23-10-2-4-11(5-3-10)28-16(17,18)19/h9-11,13-14,21-22,24H,2-8H2,1H3,(H2,20,26)(H2,23,25,27)
InChIKeyNSSQONXNXYGLPW-UHFFFAOYSA-N
XLogP0.18
TPSA129.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide 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
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900494
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
Methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate
CID 140900638
N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900641

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide?
The IUPAC name of 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide (CID 140900491) is 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide?
The canonical SMILES for 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide is CC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide?
The InChIKey is NSSQONXNXYGLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N6O3/c1-9-8-13(21-7-6-12(20)26)24-14(22-9)25-15(27)23-10-2-4-11(5-3-10)28-16(17,18)19/h9-11,13-14,21-22,24H,2-8H2,1H3,(H2,20,26)(H2,23,25,27).
What are the key properties of 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide?
3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide has a molecular weight of 410.44 g/mol, XLogP of 0.18, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide is sourced from PubChem (CID 140900491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).