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

C22H25F3N4O2 — CID 24945762

IUPAC1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C22H25F3N4O2/c1-15(2)28-10-12-29(13-11-28)20(30)16-4-3-5-19(14-16)27-21(31)26-18-8-6-17(7-9-18)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,31)
InChIKeyCTTPLPSKYRIAEA-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.52
Rot. Bonds4

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

1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24945762) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24945762
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C22H25F3N4O2/c1-15(2)28-10-12-29(13-11-28)20(30)16-4-3-5-19(14-16)27-21(31)26-18-8-6-17(7-9-18)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,31)
InChIKeyCTTPLPSKYRIAEA-UHFFFAOYSA-N
XLogP4.52
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24945762) is 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)N1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CTTPLPSKYRIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-15(2)28-10-12-29(13-11-28)20(30)16-4-3-5-19(14-16)27-21(31)26-18-8-6-17(7-9-18)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 434.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24945762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).