1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea

C22H25F3N4O3 — CID 156825179

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCNC(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-32-18-8-4-16(5-9-18)13-27-21(31)28-17-6-2-15(3-7-17)12-20(30)29-11-10-26-19(14-29)22(23,24)25/h2-9,19,26H,10-14H2,1H3,(H2,27,28,31)
InChIKeyWVBFVKXBUWSUII-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.92
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea

1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea (PubChem CID 156825179) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea
PubChem CID156825179
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCNC(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-32-18-8-4-16(5-9-18)13-27-21(31)28-17-6-2-15(3-7-17)12-20(30)29-11-10-26-19(14-29)22(23,24)25/h2-9,19,26H,10-14H2,1H3,(H2,27,28,31)
InChIKeyWVBFVKXBUWSUII-UHFFFAOYSA-N
XLogP2.92
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea (CID 156825179) is 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea is COc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCNC(C(F)(F)F)C3)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea?
The InChIKey is WVBFVKXBUWSUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-32-18-8-4-16(5-9-18)13-27-21(31)28-17-6-2-15(3-7-17)12-20(30)29-11-10-26-19(14-29)22(23,24)25/h2-9,19,26H,10-14H2,1H3,(H2,27,28,31).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea has a molecular weight of 450.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-[2-oxo-2-[3-(trifluoromethyl)piperazin-1-yl]ethyl]phenyl]urea is sourced from PubChem (CID 156825179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).