1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C22H25F3N4O3 — CID 24945759

IUPAC1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F3N4O3/c1-15(2)28-11-13-29(14-12-28)20(30)16-3-5-17(6-4-16)26-21(31)27-18-7-9-19(10-8-18)32-22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H2,26,27,31)
InChIKeyIPEPGFPFPSBAND-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.40
Rot. Bonds5

About 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24945759) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24945759
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F3N4O3/c1-15(2)28-11-13-29(14-12-28)20(30)16-3-5-17(6-4-16)26-21(31)27-18-7-9-19(10-8-18)32-22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H2,26,27,31)
InChIKeyIPEPGFPFPSBAND-UHFFFAOYSA-N
XLogP4.40
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24945761
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 30684530
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 41445196
1-[1-(4-aminosulfanylbenzoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475102
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 43026297
N-butan-2-yl-2-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]acetamide
CID 134043731
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
piperidin-1-yl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 154455683
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24945759) is 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IPEPGFPFPSBAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-15(2)28-11-13-29(14-12-28)20(30)16-3-5-17(6-4-16)26-21(31)27-18-7-9-19(10-8-18)32-22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 450.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24945759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).