1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C20H25F3N4O5 — CID 74419404

IUPAC1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCN(C2C3OCC(O3)C(NC(=O)Nc3cccc(C(F)(F)F)c3)C2O)CC1
InChIInChI=1S/C20H25F3N4O5/c1-11(28)26-5-7-27(8-6-26)16-17(29)15(14-10-31-18(16)32-14)25-19(30)24-13-4-2-3-12(9-13)20(21,22)23/h2-4,9,14-18,29H,5-8,10H2,1H3,(H2,24,25,30)
InChIKeyAHMUDDPCJWOHEI-UHFFFAOYSA-N
MW458.44 g/mol
LogP0.84
Rot. Bonds3

About 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 74419404) has the molecular formula C20H25F3N4O5 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID74419404
Molecular FormulaC20H25F3N4O5
Molecular Weight458.44 g/mol
Exact Mass458.18
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCN(C2C3OCC(O3)C(NC(=O)Nc3cccc(C(F)(F)F)c3)C2O)CC1
InChIInChI=1S/C20H25F3N4O5/c1-11(28)26-5-7-27(8-6-26)16-17(29)15(14-10-31-18(16)32-14)25-19(30)24-13-4-2-3-12(9-13)20(21,22)23/h2-4,9,14-18,29H,5-8,10H2,1H3,(H2,24,25,30)
InChIKeyAHMUDDPCJWOHEI-UHFFFAOYSA-N
XLogP0.84
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314644
1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74442655
methyl 1-[3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 74577127
1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea
CID 74419405
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162796480
1-(4-acetylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108974517
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 16819700
1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea
CID 28960603

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 74419404) is 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(=O)N1CCN(C2C3OCC(O3)C(NC(=O)Nc3cccc(C(F)(F)F)c3)C2O)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AHMUDDPCJWOHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O5/c1-11(28)26-5-7-27(8-6-26)16-17(29)15(14-10-31-18(16)32-14)25-19(30)24-13-4-2-3-12(9-13)20(21,22)23/h2-4,9,14-18,29H,5-8,10H2,1H3,(H2,24,25,30).
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 458.44 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 74419404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).