1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C21H21F3N4O — CID 10126754

IUPAC1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCc1cc(N)c2cc(NC(=O)NCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C21H21F3N4O/c1-2-3-15-11-18(25)17-10-16(8-9-19(17)27-15)28-20(29)26-12-13-4-6-14(7-5-13)21(22,23)24/h4-11H,2-3,12H2,1H3,(H2,25,27)(H2,26,28,29)
InChIKeyQOFDDZVFIJZRMJ-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.11
Rot. Bonds5

About 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 10126754) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID10126754
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCc1cc(N)c2cc(NC(=O)NCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C21H21F3N4O/c1-2-3-15-11-18(25)17-10-16(8-9-19(17)27-15)28-20(29)26-12-13-4-6-14(7-5-13)21(22,23)24/h4-11H,2-3,12H2,1H3,(H2,25,27)(H2,26,28,29)
InChIKeyQOFDDZVFIJZRMJ-UHFFFAOYSA-N
XLogP5.11
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 10126754) is 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is CCCc1cc(N)c2cc(NC(=O)NCc3ccc(C(F)(F)F)cc3)ccc2n1.
What is the InChIKey of 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is QOFDDZVFIJZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-2-3-15-11-18(25)17-10-16(8-9-19(17)27-15)28-20(29)26-12-13-4-6-14(7-5-13)21(22,23)24/h4-11H,2-3,12H2,1H3,(H2,25,27)(H2,26,28,29).
What are the key properties of 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 402.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-propylquinolin-6-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 10126754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).