1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

C26H33F4N3O2 — CID 142534769

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2C(F)(F)F)C2CCN(C)CC2)cc1
InChIInChI=1S/C26H33F4N3O2/c1-18(2)17-35-23-8-4-19(5-9-23)15-31-25(34)33(22-10-12-32(3)13-11-22)16-20-6-7-21(27)14-24(20)26(28,29)30/h4-9,14,18,22H,10-13,15-17H2,1-3H3,(H,31,34)
InChIKeyDBKFJUARFHMZBB-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.69
Rot. Bonds8

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 142534769) has the molecular formula C26H33F4N3O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID142534769
Molecular FormulaC26H33F4N3O2
Molecular Weight495.56 g/mol
Exact Mass495.25
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2C(F)(F)F)C2CCN(C)CC2)cc1
InChIInChI=1S/C26H33F4N3O2/c1-18(2)17-35-23-8-4-19(5-9-23)15-31-25(34)33(22-10-12-32(3)13-11-22)16-20-6-7-21(27)14-24(20)26(28,29)30/h4-9,14,18,22H,10-13,15-17H2,1-3H3,(H,31,34)
InChIKeyDBKFJUARFHMZBB-UHFFFAOYSA-N
XLogP5.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
1-[dideuterio-(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
CID 25159373
N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 142534517
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid
CID 11556695
1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
CID 10482665
3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-1-(2,2,6-trideuterio-1-methylpiperidin-4-yl)urea
CID 25159886

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea (CID 142534769) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2C(F)(F)F)C2CCN(C)CC2)cc1.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is DBKFJUARFHMZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F4N3O2/c1-18(2)17-35-23-8-4-19(5-9-23)15-31-25(34)33(22-10-12-32(3)13-11-22)16-20-6-7-21(27)14-24(20)26(28,29)30/h4-9,14,18,22H,10-13,15-17H2,1-3H3,(H,31,34).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 495.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 142534769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).