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

C19H34F4N6O — CID 140900515

IUPAC1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCC2CCCNC2)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C19H34F4N6O/c1-11-7-16(25-10-12-3-2-6-24-9-12)28-17(26-11)29-18(30)27-13-4-5-15(20)14(8-13)19(21,22)23/h11-17,24-26,28H,2-10H2,1H3,(H2,27,29,30)
InChIKeyNQMYEBKCJRLBKI-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.52
Rot. Bonds5

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

1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900515) has the molecular formula C19H34F4N6O and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900515
Molecular FormulaC19H34F4N6O
Molecular Weight438.51 g/mol
Exact Mass438.27
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCC2CCCNC2)NC(NC(=O)NC2CCC(F)C(C(F)(F)F)C2)N1
InChIInChI=1S/C19H34F4N6O/c1-11-7-16(25-10-12-3-2-6-24-9-12)28-17(26-11)29-18(30)27-13-4-5-15(20)14(8-13)19(21,22)23/h11-17,24-26,28H,2-10H2,1H3,(H2,27,29,30)
InChIKeyNQMYEBKCJRLBKI-UHFFFAOYSA-N
XLogP1.52
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea 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 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea (CID 140900515) is 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea is CC1CC(NCC2CCCNC2)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-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is NQMYEBKCJRLBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F4N6O/c1-11-7-16(25-10-12-3-2-6-24-9-12)28-17(26-11)29-18(30)27-13-4-5-15(20)14(8-13)19(21,22)23/h11-17,24-26,28H,2-10H2,1H3,(H2,27,29,30).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea?
1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 438.51 g/mol, XLogP of 1.52, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(piperidin-3-ylmethylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).