1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea

C28H29F4N3O2 — CID 126711673

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea
SMILESCC(c1cccc(O)c1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H29F4N3O2/c1-19(21-8-5-9-26(36)14-21)34-12-10-25(11-13-34)35(18-20-6-3-2-4-7-20)27(37)33-24-16-22(28(30,31)32)15-23(29)17-24/h2-9,14-17,19,25,36H,10-13,18H2,1H3,(H,33,37)
InChIKeyVOECGBUBWRKNKV-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.81
Rot. Bonds6

About 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea (PubChem CID 126711673) has the molecular formula C28H29F4N3O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea
PubChem CID126711673
Molecular FormulaC28H29F4N3O2
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea
SMILESCC(c1cccc(O)c1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H29F4N3O2/c1-19(21-8-5-9-26(36)14-21)34-12-10-25(11-13-34)35(18-20-6-3-2-4-7-20)27(37)33-24-16-22(28(30,31)32)15-23(29)17-24/h2-9,14-17,19,25,36H,10-13,18H2,1H3,(H,33,37)
InChIKeyVOECGBUBWRKNKV-UHFFFAOYSA-N
XLogP6.81
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-[4-Benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-(7-hydroxynaphthalen-1-yl)urea
CID 155535201
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-4-hydroxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11048458
(7R,8R,9aR)-8-(3-hydroxyphenyl)-7,8-dimethyl-N-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxamide
CID 16094416
rac-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-(piperidin-4-yl)-2H-pyrrole-1(5H)-carboxamide
CID 44409885
4-benzyl-N-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 68341722
1-[2-[(4-Benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide
CID 11103844
1-(3,4-Difluorobenzyl)-3-(7-hydroxy-1-naphthyl)urea
CID 11724001
1-(7-Hydroxy-naphthalen-1-yl)-3-[1-(4-trifluoromethyl-phenyl)-ethyl]-urea
CID 44366285
N-(4-hydroxyphenyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 122184998
3-[(dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 162667204
N'-[4-[[4-[Hydroxybis[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]methyl]phenyl]-N,N-dimethyl-urea
CID 11837558
4-(4-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071955

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea (CID 126711673) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea is CC(c1cccc(O)c1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea?
The InChIKey is VOECGBUBWRKNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O2/c1-19(21-8-5-9-26(36)14-21)34-12-10-25(11-13-34)35(18-20-6-3-2-4-7-20)27(37)33-24-16-22(28(30,31)32)15-23(29)17-24/h2-9,14-17,19,25,36H,10-13,18H2,1H3,(H,33,37).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea has a molecular weight of 515.55 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[1-(3-hydroxyphenyl)ethyl]piperidin-4-yl]urea is sourced from PubChem (CID 126711673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).