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

C17H31F3N6O3 — CID 145147069

IUPACN-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C17H31F3N6O3/c1-10-9-14(22-8-7-21-11(2)27)25-15(23-10)26-16(28)24-12-3-5-13(6-4-12)29-17(18,19)20/h10,12-15,22-23,25H,3-9H2,1-2H3,(H,21,27)(H2,24,26,28)
InChIKeyBFZPNQMPIQLRNO-UHFFFAOYSA-N
MW424.47 g/mol
LogP0.44
Rot. Bonds7

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

N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide (PubChem CID 145147069) has the molecular formula C17H31F3N6O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide
PubChem CID145147069
Molecular FormulaC17H31F3N6O3
Molecular Weight424.47 g/mol
Exact Mass424.24
IUPAC NameN-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C17H31F3N6O3/c1-10-9-14(22-8-7-21-11(2)27)25-15(23-10)26-16(28)24-12-3-5-13(6-4-12)29-17(18,19)20/h10,12-15,22-23,25H,3-9H2,1-2H3,(H,21,27)(H2,24,26,28)
InChIKeyBFZPNQMPIQLRNO-UHFFFAOYSA-N
XLogP0.44
TPSA115.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide (CID 145147069) is N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide is CC(=O)NCCNC1CC(C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide?
The InChIKey is BFZPNQMPIQLRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N6O3/c1-10-9-14(22-8-7-21-11(2)27)25-15(23-10)26-16(28)24-12-3-5-13(6-4-12)29-17(18,19)20/h10,12-15,22-23,25H,3-9H2,1-2H3,(H,21,27)(H2,24,26,28).
What are the key properties of N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide?
N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide has a molecular weight of 424.47 g/mol, XLogP of 0.44, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 145147069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).