1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea

C22H21ClFN3O — CID 121318772

IUPAC1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C22H21ClFN3O/c23-15-3-8-18(9-4-15)27-22(28)26-17-6-1-14(2-7-17)19-11-12-25-21-10-5-16(24)13-20(19)21/h3-5,8-14,17H,1-2,6-7H2,(H2,26,27,28)
InChIKeyVQJNNDGKPYTFNR-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.88
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea

1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea (PubChem CID 121318772) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea
PubChem CID121318772
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C22H21ClFN3O/c23-15-3-8-18(9-4-15)27-22(28)26-17-6-1-14(2-7-17)19-11-12-25-21-10-5-16(24)13-20(19)21/h3-5,8-14,17H,1-2,6-7H2,(H2,26,27,28)
InChIKeyVQJNNDGKPYTFNR-UHFFFAOYSA-N
XLogP5.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea (CID 121318772) is 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea is O=C(Nc1ccc(Cl)cc1)NC1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea?
The InChIKey is VQJNNDGKPYTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c23-15-3-8-18(9-4-15)27-22(28)26-17-6-1-14(2-7-17)19-11-12-25-21-10-5-16(24)13-20(19)21/h3-5,8-14,17H,1-2,6-7H2,(H2,26,27,28).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea?
1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea has a molecular weight of 397.88 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]urea is sourced from PubChem (CID 121318772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).