1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea

C18H34ClF3N6O2 — CID 147458791

IUPAC1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)C(Cl)C2)N1
InChIInChI=1S/C18H34ClF3N6O2/c1-11-9-15(23-7-4-8-28(2)3)26-16(24-11)27-17(29)25-12-5-6-14(13(19)10-12)30-18(20,21)22/h11-16,23-24,26H,4-10H2,1-3H3,(H2,25,27,29)
InChIKeyKVGZXJLGSXPWOL-UHFFFAOYSA-N
MW458.96 g/mol
LogP1.47
Rot. Bonds8

About 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea

1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 147458791) has the molecular formula C18H34ClF3N6O2 and a molecular weight of 458.96 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID147458791
Molecular FormulaC18H34ClF3N6O2
Molecular Weight458.96 g/mol
Exact Mass458.24
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)C(Cl)C2)N1
InChIInChI=1S/C18H34ClF3N6O2/c1-11-9-15(23-7-4-8-28(2)3)26-16(24-11)27-17(29)25-12-5-6-14(13(19)10-12)30-18(20,21)22/h11-16,23-24,26H,4-10H2,1-3H3,(H2,25,27,29)
InChIKeyKVGZXJLGSXPWOL-UHFFFAOYSA-N
XLogP1.47
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 147458791) is 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)C(Cl)C2)N1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is KVGZXJLGSXPWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34ClF3N6O2/c1-11-9-15(23-7-4-8-28(2)3)26-16(24-11)27-17(29)25-12-5-6-14(13(19)10-12)30-18(20,21)22/h11-16,23-24,26H,4-10H2,1-3H3,(H2,25,27,29).
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 458.96 g/mol, XLogP of 1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 147458791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).