1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea

C25H20ClF2N3O — CID 10253303

IUPAC1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)c1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C25H20ClF2N3O/c1-14(2)15-7-9-21-18(11-15)24(17-5-3-4-6-19(17)26)23(13-29-21)31-25(32)30-22-10-8-16(27)12-20(22)28/h3-14H,1-2H3,(H2,30,31,32)
InChIKeyCMBTZKNNZJTRRF-UHFFFAOYSA-N
MW451.90 g/mol
LogP7.60
Rot. Bonds4

About 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea

1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 10253303) has the molecular formula C25H20ClF2N3O and a molecular weight of 451.90 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID10253303
Molecular FormulaC25H20ClF2N3O
Molecular Weight451.90 g/mol
Exact Mass451.13
IUPAC Name1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)c1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C25H20ClF2N3O/c1-14(2)15-7-9-21-18(11-15)24(17-5-3-4-6-19(17)26)23(13-29-21)31-25(32)30-22-10-8-16(27)12-20(22)28/h3-14H,1-2H3,(H2,30,31,32)
InChIKeyCMBTZKNNZJTRRF-UHFFFAOYSA-N
XLogP7.60
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea (CID 10253303) is 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea is CC(C)c1ccc2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is CMBTZKNNZJTRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O/c1-14(2)15-7-9-21-18(11-15)24(17-5-3-4-6-19(17)26)23(13-29-21)31-25(32)30-22-10-8-16(27)12-20(22)28/h3-14H,1-2H3,(H2,30,31,32).
What are the key properties of 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 451.90 g/mol, XLogP of 7.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6-propan-2-ylquinolin-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 10253303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).