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

C22H25F3N4O2 — CID 24945761

IUPAC1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F3N4O2/c1-15(2)28-11-13-29(14-12-28)20(30)16-3-7-18(8-4-16)26-21(31)27-19-9-5-17(6-10-19)22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H2,26,27,31)
InChIKeyJNDKXAHVDASAGF-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.52
Rot. Bonds4

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

1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24945761) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24945761
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F3N4O2/c1-15(2)28-11-13-29(14-12-28)20(30)16-3-7-18(8-4-16)26-21(31)27-19-9-5-17(6-10-19)22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H2,26,27,31)
InChIKeyJNDKXAHVDASAGF-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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Related Compounds

1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24945759
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
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
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
1-propan-2-yl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 110709011
N-[1-oxo-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55586100
N-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110800200
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazin-1-amine
CID 140517449
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24945761) is 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JNDKXAHVDASAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-15(2)28-11-13-29(14-12-28)20(30)16-3-7-18(8-4-16)26-21(31)27-19-9-5-17(6-10-19)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-(trifluoromethyl)phenyl]urea?
1-[4-(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-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24945761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).