1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

About 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900431) has the molecular formula C17H31F4N5O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name	1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID	140900431
Molecular Formula	C17H31F4N5O3
Molecular Weight	429.46 g/mol
Exact Mass	429.24
IUPAC Name	1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILES	CC1CC(NCCOCCO)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChI	InChI=1S/C17H31F4N5O3/c1-10-8-14(22-4-6-29-7-5-27)25-15(23-10)26-16(28)24-11-2-3-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28)
InChIKey	IOWQXCPQDLQOBF-UHFFFAOYSA-N
XLogP	0.53
TPSA	106.68 Å²
H-Bond Donors	6
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 140900431) is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCOCCO)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1.

What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is IOWQXCPQDLQOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F4N5O3/c1-10-8-14(22-4-6-29-7-5-27)25-15(23-10)26-16(28)24-11-2-3-13(18)12(9-11)17(19,20)21/h10-15,22-23,25,27H,2-9H2,1H3,(H2,24,26,28).

What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 429.46 g/mol, XLogP of 0.53, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).