[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea

C24H30ClFN4O4 — CID 11496883

IUPAC[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESCC(O)CNC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1
InChIInChI=1S/C24H30ClFN4O4/c1-16(31)14-28-24(13-17-2-5-19(26)6-3-17)8-10-30(11-9-24)22(32)15-34-21-7-4-18(25)12-20(21)29-23(27)33/h2-7,12,16,28,31H,8-11,13-15H2,1H3,(H3,27,29,33)
InChIKeyDLKRWKWBCPLWBO-UHFFFAOYSA-N
MW492.98 g/mol
LogP2.92
Rot. Bonds9

About [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea

[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea (PubChem CID 11496883) has the molecular formula C24H30ClFN4O4 and a molecular weight of 492.98 g/mol. Its IUPAC name is [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea.

Molecular Properties

Compound Name[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
PubChem CID11496883
Molecular FormulaC24H30ClFN4O4
Molecular Weight492.98 g/mol
Exact Mass492.19
IUPAC Name[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
SMILESCC(O)CNC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1
InChIInChI=1S/C24H30ClFN4O4/c1-16(31)14-28-24(13-17-2-5-19(26)6-3-17)8-10-30(11-9-24)22(32)15-34-21-7-4-18(25)12-20(21)29-23(27)33/h2-7,12,16,28,31H,8-11,13-15H2,1H3,(H3,27,29,33)
InChIKeyDLKRWKWBCPLWBO-UHFFFAOYSA-N
XLogP2.92
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea (CID 11496883) is [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea.
What is the SMILES notation for [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The canonical SMILES for [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea is CC(O)CNC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)=O)CC1.
What is the InChIKey of [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
The InChIKey is DLKRWKWBCPLWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O4/c1-16(31)14-28-24(13-17-2-5-19(26)6-3-17)8-10-30(11-9-24)22(32)15-34-21-7-4-18(25)12-20(21)29-23(27)33/h2-7,12,16,28,31H,8-11,13-15H2,1H3,(H3,27,29,33).
What are the key properties of [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea?
[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea has a molecular weight of 492.98 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-4-(2-hydroxypropylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]urea is sourced from PubChem (CID 11496883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).