1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

C16H22F3N3O2 — CID 97352901

IUPAC1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H22F3N3O2/c1-11-4-2-3-5-13(11)24-9-8-20-15(23)22-14-7-6-12(10-21-14)16(17,18)19/h6-7,10-11,13H,2-5,8-9H2,1H3,(H2,20,21,22,23)/t11-,13-/m1/s1
InChIKeyXCZUZIBMNMQZSZ-DGCLKSJQSA-N
MW345.37 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 97352901) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID97352901
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H22F3N3O2/c1-11-4-2-3-5-13(11)24-9-8-20-15(23)22-14-7-6-12(10-21-14)16(17,18)19/h6-7,10-11,13H,2-5,8-9H2,1H3,(H2,20,21,22,23)/t11-,13-/m1/s1
InChIKeyXCZUZIBMNMQZSZ-DGCLKSJQSA-N
XLogP3.82
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylcyclohexyl)oxyethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 47036325
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
1-methyl-N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 95157228
1-(5-fluoro-2-pyridinyl)-3-[2-(oxan-2-yloxy)ethyl]urea
CID 126818180
1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94028897
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94028900
N-[2-(2-methylcyclohexyl)oxyethyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55717357
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
CID 99846542
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 51946372
2-(3-methoxy-2-pyridinyl)-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]acetamide
CID 124738201
6-(dimethylamino)-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyridine-3-carboxamide
CID 94131649

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (CID 97352901) is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is XCZUZIBMNMQZSZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-11-4-2-3-5-13(11)24-9-8-20-15(23)22-14-7-6-12(10-21-14)16(17,18)19/h6-7,10-11,13H,2-5,8-9H2,1H3,(H2,20,21,22,23)/t11-,13-/m1/s1.
What are the key properties of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 345.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 97352901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).