3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea

C18H25ClF3N3OS — CID 11201056

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H25ClF3N3OS/c1-11-2-6-13(7-3-11)25(17(26)24-16-23-10-15(19)27-16)14-8-4-12(5-9-14)18(20,21)22/h10-14H,2-9H2,1H3,(H,23,24,26)
InChIKeyFJJQLYLGEPBKLH-UHFFFAOYSA-N
MW423.93 g/mol
LogP6.33
Rot. Bonds3

About 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea

3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 11201056) has the molecular formula C18H25ClF3N3OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID11201056
Molecular FormulaC18H25ClF3N3OS
Molecular Weight423.93 g/mol
Exact Mass423.14
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H25ClF3N3OS/c1-11-2-6-13(7-3-11)25(17(26)24-16-23-10-15(19)27-16)14-8-4-12(5-9-14)18(20,21)22/h10-14H,2-9H2,1H3,(H,23,24,26)
InChIKeyFJJQLYLGEPBKLH-UHFFFAOYSA-N
XLogP6.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea (CID 11201056) is 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea is CC1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is FJJQLYLGEPBKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N3OS/c1-11-2-6-13(7-3-11)25(17(26)24-16-23-10-15(19)27-16)14-8-4-12(5-9-14)18(20,21)22/h10-14H,2-9H2,1H3,(H,23,24,26).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea?
3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 423.93 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 11201056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).