1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea

C24H28F3N5O2 — CID 174489619

IUPAC1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea
SMILESCc1cc(N(C(N)=O)C2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)c(C(F)(F)F)o1
InChIInChI=1S/C24H28F3N5O2/c1-14-12-20(22(34-14)24(25,26)27)32(23(28)33)16-10-8-15(9-11-16)29-21-13-19(31(2)3)17-6-4-5-7-18(17)30-21/h4-7,12-13,15-16H,8-11H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyKPGQFUDLVCDLKN-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.53
Rot. Bonds5

About 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea

1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea (PubChem CID 174489619) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea
PubChem CID174489619
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea
SMILESCc1cc(N(C(N)=O)C2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)c(C(F)(F)F)o1
InChIInChI=1S/C24H28F3N5O2/c1-14-12-20(22(34-14)24(25,26)27)32(23(28)33)16-10-8-15(9-11-16)29-21-13-19(31(2)3)17-6-4-5-7-18(17)30-21/h4-7,12-13,15-16H,8-11H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyKPGQFUDLVCDLKN-UHFFFAOYSA-N
XLogP5.53
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea (CID 174489619) is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea is Cc1cc(N(C(N)=O)C2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)c(C(F)(F)F)o1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea?
The InChIKey is KPGQFUDLVCDLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-14-12-20(22(34-14)24(25,26)27)32(23(28)33)16-10-8-15(9-11-16)29-21-13-19(31(2)3)17-6-4-5-7-18(17)30-21/h4-7,12-13,15-16H,8-11H2,1-3H3,(H2,28,33)(H,29,30).
What are the key properties of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea?
1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea has a molecular weight of 475.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea is sourced from PubChem (CID 174489619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).