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

C17H30F3N5O4 — CID 140900638

IUPACmethyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate
SMILESCOC(=O)CCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C17H30F3N5O4/c1-10-9-13(21-8-7-14(26)28-2)24-15(22-10)25-16(27)23-11-3-5-12(6-4-11)29-17(18,19)20/h10-13,15,21-22,24H,3-9H2,1-2H3,(H2,23,25,27)
InChIKeyWMGVNHAJPANDEU-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.87
Rot. Bonds7

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

methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate (PubChem CID 140900638) has the molecular formula C17H30F3N5O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate
PubChem CID140900638
Molecular FormulaC17H30F3N5O4
Molecular Weight425.45 g/mol
Exact Mass425.22
IUPAC Namemethyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate
SMILESCOC(=O)CCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C17H30F3N5O4/c1-10-9-13(21-8-7-14(26)28-2)24-15(22-10)25-16(27)23-11-3-5-12(6-4-11)29-17(18,19)20/h10-13,15,21-22,24H,3-9H2,1-2H3,(H2,23,25,27)
InChIKeyWMGVNHAJPANDEU-UHFFFAOYSA-N
XLogP0.87
TPSA112.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate?
The IUPAC name of methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate (CID 140900638) is methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate is COC(=O)CCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate?
The InChIKey is WMGVNHAJPANDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O4/c1-10-9-13(21-8-7-14(26)28-2)24-15(22-10)25-16(27)23-11-3-5-12(6-4-11)29-17(18,19)20/h10-13,15,21-22,24H,3-9H2,1-2H3,(H2,23,25,27).
What are the key properties of methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate?
methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate has a molecular weight of 425.45 g/mol, XLogP of 0.87, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanoate is sourced from PubChem (CID 140900638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).