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

C16H28F4N6O2 — CID 140900482

IUPAC3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
SMILESCC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C16H28F4N6O2/c1-8-6-13(22-5-4-12(21)27)25-14(23-8)26-15(28)24-9-2-3-11(17)10(7-9)16(18,19)20/h8-11,13-14,22-23,25H,2-7H2,1H3,(H2,21,27)(H2,24,26,28)
InChIKeyGHMFHMPWQDESJK-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.40
Rot. Bonds6

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

3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide (PubChem CID 140900482) has the molecular formula C16H28F4N6O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
PubChem CID140900482
Molecular FormulaC16H28F4N6O2
Molecular Weight412.43 g/mol
Exact Mass412.22
IUPAC Name3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
SMILESCC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C16H28F4N6O2/c1-8-6-13(22-5-4-12(21)27)25-14(23-8)26-15(28)24-9-2-3-11(17)10(7-9)16(18,19)20/h8-11,13-14,22-23,25H,2-7H2,1H3,(H2,21,27)(H2,24,26,28)
InChIKeyGHMFHMPWQDESJK-UHFFFAOYSA-N
XLogP0.40
TPSA120.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
The IUPAC name of 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide (CID 140900482) is 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
The canonical SMILES for 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide is CC1CC(NCCC(N)=O)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1.
What is the InChIKey of 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
The InChIKey is GHMFHMPWQDESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F4N6O2/c1-8-6-13(22-5-4-12(21)27)25-14(23-8)26-15(28)24-9-2-3-11(17)10(7-9)16(18,19)20/h8-11,13-14,22-23,25H,2-7H2,1H3,(H2,21,27)(H2,24,26,28).
What are the key properties of 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide?
3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide has a molecular weight of 412.43 g/mol, XLogP of 0.40, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-fluoro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide is sourced from PubChem (CID 140900482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).