3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea

C18H25F3N2O3 — CID 52502216

IUPAC3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea
SMILESCN(C[C@H](O)COc1ccccc1C(F)(F)F)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25F3N2O3/c1-23(17(25)22-13-7-3-2-4-8-13)11-14(24)12-26-16-10-6-5-9-15(16)18(19,20)21/h5-6,9-10,13-14,24H,2-4,7-8,11-12H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyWCTANEMYKLOUGD-AWEZNQCLSA-N
MW374.40 g/mol
LogP3.42
Rot. Bonds6

About 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea

3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea (PubChem CID 52502216) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea
PubChem CID52502216
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea
SMILESCN(C[C@H](O)COc1ccccc1C(F)(F)F)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25F3N2O3/c1-23(17(25)22-13-7-3-2-4-8-13)11-14(24)12-26-16-10-6-5-9-15(16)18(19,20)21/h5-6,9-10,13-14,24H,2-4,7-8,11-12H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyWCTANEMYKLOUGD-AWEZNQCLSA-N
XLogP3.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037
(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119741458
(2R,4R)-4-hydroxy-N-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methylpyrrolidine-2-carboxamide
CID 124686874
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 119299219
3-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119950359
(2R)-N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 124686705
3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one
CID 71999796
1-[cyclohexyl(methyl)amino]-3-(2-fluorophenoxy)propan-2-ol chloride
CID 53350472
1-cyclobutyl-2-[2-(trifluoromethyl)phenoxy]ethanol
CID 117245560
2-(aminomethyl)-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119741467
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-(2-bromophenoxy)-3-(dicyclohexylamino)propan-2-ol
CID 2916524

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
The IUPAC name of 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea (CID 52502216) is 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea.
What is the SMILES notation for 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
The canonical SMILES for 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea is CN(C[C@H](O)COc1ccccc1C(F)(F)F)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
The InChIKey is WCTANEMYKLOUGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-23(17(25)22-13-7-3-2-4-8-13)11-14(24)12-26-16-10-6-5-9-15(16)18(19,20)21/h5-6,9-10,13-14,24H,2-4,7-8,11-12H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea has a molecular weight of 374.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea is sourced from PubChem (CID 52502216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).