1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea

C25H28F3N5O — CID 174489684

IUPAC1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1cc(NC2CCC(N(C(N)=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H28F3N5O/c1-32(2)22-15-23(31-20-9-5-3-7-18(20)22)30-16-11-13-17(14-12-16)33(24(29)34)21-10-6-4-8-19(21)25(26,27)28/h3-10,15-17H,11-14H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyUXTUMQJZSDKSIZ-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.63
Rot. Bonds5

About 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea

1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea (PubChem CID 174489684) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea
PubChem CID174489684
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1cc(NC2CCC(N(C(N)=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H28F3N5O/c1-32(2)22-15-23(31-20-9-5-3-7-18(20)22)30-16-11-13-17(14-12-16)33(24(29)34)21-10-6-4-8-19(21)25(26,27)28/h3-10,15-17H,11-14H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyUXTUMQJZSDKSIZ-UHFFFAOYSA-N
XLogP5.63
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea (CID 174489684) is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea is CN(C)c1cc(NC2CCC(N(C(N)=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is UXTUMQJZSDKSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-32(2)22-15-23(31-20-9-5-3-7-18(20)22)30-16-11-13-17(14-12-16)33(24(29)34)21-10-6-4-8-19(21)25(26,27)28/h3-10,15-17H,11-14H2,1-2H3,(H2,29,34)(H,30,31).
What are the key properties of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea?
1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 471.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 174489684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).