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

C20H36ClF3N6O — CID 140900616

IUPAC1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CCCCN2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C20H36ClF3N6O/c1-12-10-17(26-9-7-13-4-2-3-8-25-13)29-18(27-12)30-19(31)28-14-5-6-16(21)15(11-14)20(22,23)24/h12-18,25-27,29H,2-11H2,1H3,(H2,28,30,31)
InChIKeyIOERGWKCKRBOMA-UHFFFAOYSA-N
MW469.00 g/mol
LogP2.33
Rot. Bonds6

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900616) has the molecular formula C20H36ClF3N6O and a molecular weight of 469.00 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900616
Molecular FormulaC20H36ClF3N6O
Molecular Weight469.00 g/mol
Exact Mass468.26
IUPAC Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CCCCN2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C20H36ClF3N6O/c1-12-10-17(26-9-7-13-4-2-3-8-25-13)29-18(27-12)30-19(31)28-14-5-6-16(21)15(11-14)20(22,23)24/h12-18,25-27,29H,2-11H2,1H3,(H2,28,30,31)
InChIKeyIOERGWKCKRBOMA-UHFFFAOYSA-N
XLogP2.33
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (CID 140900616) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is CC1CC(NCCC2CCCCN2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is IOERGWKCKRBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36ClF3N6O/c1-12-10-17(26-9-7-13-4-2-3-8-25-13)29-18(27-12)30-19(31)28-14-5-6-16(21)15(11-14)20(22,23)24/h12-18,25-27,29H,2-11H2,1H3,(H2,28,30,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 469.00 g/mol, XLogP of 2.33, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).