3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea

C26H27F6N5O — CID 10165739

IUPAC3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea
SMILESCNC(=O)N(c1ccccc1C(F)(F)F)C1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1
InChIInChI=1S/C26H27F6N5O/c1-16-21(35-23(34-16)17-7-9-18(10-8-17)25(27,28)29)15-36-13-11-19(12-14-36)37(24(38)33-2)22-6-4-3-5-20(22)26(30,31)32/h3-10,19H,11-15H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyUEAJSRFPXQIQDF-UHFFFAOYSA-N
MW539.52 g/mol
LogP6.23
Rot. Bonds5

About 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea

3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea (PubChem CID 10165739) has the molecular formula C26H27F6N5O and a molecular weight of 539.52 g/mol. Its IUPAC name is 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea
PubChem CID10165739
Molecular FormulaC26H27F6N5O
Molecular Weight539.52 g/mol
Exact Mass539.21
IUPAC Name3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea
SMILESCNC(=O)N(c1ccccc1C(F)(F)F)C1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1
InChIInChI=1S/C26H27F6N5O/c1-16-21(35-23(34-16)17-7-9-18(10-8-17)25(27,28)29)15-36-13-11-19(12-14-36)37(24(38)33-2)22-6-4-3-5-20(22)26(30,31)32/h3-10,19H,11-15H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyUEAJSRFPXQIQDF-UHFFFAOYSA-N
XLogP6.23
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea (CID 10165739) is 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea is CNC(=O)N(c1ccccc1C(F)(F)F)C1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1.
What is the InChIKey of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is UEAJSRFPXQIQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N5O/c1-16-21(35-23(34-16)17-7-9-18(10-8-17)25(27,28)29)15-36-13-11-19(12-14-36)37(24(38)33-2)22-6-4-3-5-20(22)26(30,31)32/h3-10,19H,11-15H2,1-2H3,(H,33,38)(H,34,35).
What are the key properties of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea?
3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 539.52 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10165739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).