1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea

C26H28F3N5O — CID 46054042

IUPAC1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)nc2)c1
InChIInChI=1S/C26H28F3N5O/c1-18-3-4-19(2)23(15-18)32-25(35)31-22-9-10-24(30-16-22)34-13-11-33(12-14-34)17-20-5-7-21(8-6-20)26(27,28)29/h3-10,15-16H,11-14,17H2,1-2H3,(H2,31,32,35)
InChIKeyCBUOJJYHMVOCNY-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.68
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea

1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 46054042) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
PubChem CID46054042
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)nc2)c1
InChIInChI=1S/C26H28F3N5O/c1-18-3-4-19(2)23(15-18)32-25(35)31-22-9-10-24(30-16-22)34-13-11-33(12-14-34)17-20-5-7-21(8-6-20)26(27,28)29/h3-10,15-16H,11-14,17H2,1-2H3,(H2,31,32,35)
InChIKeyCBUOJJYHMVOCNY-UHFFFAOYSA-N
XLogP5.68
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea with MolForge

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Related Compounds

1-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 46053542
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42850224
3-methyl-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46157259
1-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,5-dimethylphenyl)urea
CID 42857231
1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea
CID 42857738
2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide
CID 46053898
2,4-difluoro-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850153
(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 26375799
N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55740451
N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053857

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea (CID 46054042) is 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea is Cc1ccc(C)c(NC(=O)Nc2ccc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)nc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is CBUOJJYHMVOCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-18-3-4-19(2)23(15-18)32-25(35)31-22-9-10-24(30-16-22)34-13-11-33(12-14-34)17-20-5-7-21(8-6-20)26(27,28)29/h3-10,15-16H,11-14,17H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea?
1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 483.54 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 46054042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).