1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea

C19H17F3N4O — CID 54584536

IUPAC1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C19H17F3N4O/c1-26(2)13-8-6-12(7-9-13)24-18(27)25-16-10-11-23-17-14(16)4-3-5-15(17)19(20,21)22/h3-11H,1-2H3,(H2,23,24,25,27)
InChIKeyAFTZTGOCCYQNTB-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.96
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea

1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea (PubChem CID 54584536) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea
PubChem CID54584536
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C19H17F3N4O/c1-26(2)13-8-6-12(7-9-13)24-18(27)25-16-10-11-23-17-14(16)4-3-5-15(17)19(20,21)22/h3-11H,1-2H3,(H2,23,24,25,27)
InChIKeyAFTZTGOCCYQNTB-UHFFFAOYSA-N
XLogP4.96
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea (CID 54584536) is 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea is CN(C)c1ccc(NC(=O)Nc2ccnc3c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea?
The InChIKey is AFTZTGOCCYQNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-26(2)13-8-6-12(7-9-13)24-18(27)25-16-10-11-23-17-14(16)4-3-5-15(17)19(20,21)22/h3-11H,1-2H3,(H2,23,24,25,27).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea?
1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea has a molecular weight of 374.37 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea is sourced from PubChem (CID 54584536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).