1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea

C30H30ClF3N4O2 — CID 45488737

IUPAC1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(Cl)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1
InChIInChI=1S/C30H30ClF3N4O2/c1-20(36-27-18-26(40-2)16-22-7-4-14-35-28(22)27)6-5-15-38(19-21-10-12-24(31)13-11-21)29(39)37-25-9-3-8-23(17-25)30(32,33)34/h3-4,7-14,16-18,20,36H,5-6,15,19H2,1-2H3,(H,37,39)
InChIKeyNNSXHIDUMYQUHM-UHFFFAOYSA-N
MW571.04 g/mol
LogP8.23
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 45488737) has the molecular formula C30H30ClF3N4O2 and a molecular weight of 571.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID45488737
Molecular FormulaC30H30ClF3N4O2
Molecular Weight571.04 g/mol
Exact Mass570.20
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(Cl)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1
InChIInChI=1S/C30H30ClF3N4O2/c1-20(36-27-18-26(40-2)16-22-7-4-14-35-28(22)27)6-5-15-38(19-21-10-12-24(31)13-11-21)29(39)37-25-9-3-8-23(17-25)30(32,33)34/h3-4,7-14,16-18,20,36H,5-6,15,19H2,1-2H3,(H,37,39)
InChIKeyNNSXHIDUMYQUHM-UHFFFAOYSA-N
XLogP8.23
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.04
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 45488737) is 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cc(NC(C)CCCN(Cc2ccc(Cl)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NNSXHIDUMYQUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O2/c1-20(36-27-18-26(40-2)16-22-7-4-14-35-28(22)27)6-5-15-38(19-21-10-12-24(31)13-11-21)29(39)37-25-9-3-8-23(17-25)30(32,33)34/h3-4,7-14,16-18,20,36H,5-6,15,19H2,1-2H3,(H,37,39).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 571.04 g/mol, XLogP of 8.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 45488737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).