1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea

C16H21F3N2O3 — CID 97321321

IUPAC1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@](C)(CO)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-15(9-22,11-4-5-11)21-14(23)20-8-10-3-6-12(24-2)7-13(10)16(17,18)19/h3,6-7,11,22H,4-5,8-9H2,1-2H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyRVWDBXKBZWKCNJ-OAHLLOKOSA-N
MW346.35 g/mol
LogP2.67
Rot. Bonds6

About 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea

1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 97321321) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID97321321
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@](C)(CO)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-15(9-22,11-4-5-11)21-14(23)20-8-10-3-6-12(24-2)7-13(10)16(17,18)19/h3,6-7,11,22H,4-5,8-9H2,1-2H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyRVWDBXKBZWKCNJ-OAHLLOKOSA-N
XLogP2.67
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 95323347
4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 167837881
2-(cyclopropylmethylamino)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119767143
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
(4R)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97063377
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[(2,5-dimethylthiophen-3-yl)methyl]urea
CID 75427114
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 163867885
(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119313991
1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea
CID 111474109
1-butanoyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 137362374
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
3-cyclopentyloxy-4-fluoro-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137362029

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea (CID 97321321) is 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea is COc1ccc(CNC(=O)N[C@](C)(CO)C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is RVWDBXKBZWKCNJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-15(9-22,11-4-5-11)21-14(23)20-8-10-3-6-12(24-2)7-13(10)16(17,18)19/h3,6-7,11,22H,4-5,8-9H2,1-2H3,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea?
1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 346.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 97321321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).