1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea

C22H22ClFN4O — CID 118729672

IUPAC1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea
SMILESCc1cc(N2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C22H22ClFN4O/c1-14-12-21(19-13-16(24)4-7-20(19)25-14)28-10-8-18(9-11-28)27-22(29)26-17-5-2-15(23)3-6-17/h2-7,12-13,18H,8-11H2,1H3,(H2,26,27,29)
InChIKeyHHEFHXUOBAEOPB-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.13
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea

1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea (PubChem CID 118729672) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea
PubChem CID118729672
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea
SMILESCc1cc(N2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C22H22ClFN4O/c1-14-12-21(19-13-16(24)4-7-20(19)25-14)28-10-8-18(9-11-28)27-22(29)26-17-5-2-15(23)3-6-17/h2-7,12-13,18H,8-11H2,1H3,(H2,26,27,29)
InChIKeyHHEFHXUOBAEOPB-UHFFFAOYSA-N
XLogP5.13
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea (CID 118729672) is 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea is Cc1cc(N2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)c2cc(F)ccc2n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea?
The InChIKey is HHEFHXUOBAEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-14-12-21(19-13-16(24)4-7-20(19)25-14)28-10-8-18(9-11-28)27-22(29)26-17-5-2-15(23)3-6-17/h2-7,12-13,18H,8-11H2,1H3,(H2,26,27,29).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea?
1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea has a molecular weight of 412.90 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 118729672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).