1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea

C22H24F6N4O2 — CID 57403402

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCCN1CCNCC1
InChIInChI=1S/C22H24F6N4O2/c1-14-2-3-17(13-19(14)34-9-8-32-6-4-29-5-7-32)30-20(33)31-18-11-15(21(23,24)25)10-16(12-18)22(26,27)28/h2-3,10-13,29H,4-9H2,1H3,(H2,30,31,33)
InChIKeySXGAKEODDHUJLU-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.96
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea (PubChem CID 57403402) has the molecular formula C22H24F6N4O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea
PubChem CID57403402
Molecular FormulaC22H24F6N4O2
Molecular Weight490.45 g/mol
Exact Mass490.18
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCCN1CCNCC1
InChIInChI=1S/C22H24F6N4O2/c1-14-2-3-17(13-19(14)34-9-8-32-6-4-29-5-7-32)30-20(33)31-18-11-15(21(23,24)25)10-16(12-18)22(26,27)28/h2-3,10-13,29H,4-9H2,1H3,(H2,30,31,33)
InChIKeySXGAKEODDHUJLU-UHFFFAOYSA-N
XLogP4.96
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylurea
CID 90894366
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
CID 126674515
difluoromethane;1-[2-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]ethyl]piperazine
CID 143095458
benzyl 4-[2-[2-methyl-5-(phenylcarbamoylamino)phenoxy]ethyl]piperazine-1-carboxylate
CID 91126871
1-[2-(4,5-difluoro-2-methylphenoxy)ethyl]piperazine
CID 114276739
N-(2-piperazin-1-ylethyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501365
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
1-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 162010183
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523144
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-one
CID 82262863
N'-(3,4-diethoxyphenyl)-N-(2-piperazin-1-ylethyl)oxamide
CID 108517749

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea (CID 57403402) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCCN1CCNCC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea?
The InChIKey is SXGAKEODDHUJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O2/c1-14-2-3-17(13-19(14)34-9-8-32-6-4-29-5-7-32)30-20(33)31-18-11-15(21(23,24)25)10-16(12-18)22(26,27)28/h2-3,10-13,29H,4-9H2,1H3,(H2,30,31,33).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea has a molecular weight of 490.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 57403402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).