1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea

C17H17F3N2O2 — CID 95367469

IUPAC1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea
SMILESCc1ccccc1NC(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c1-12-7-5-6-10-14(12)22-15(23)21-11-16(24,17(18,19)20)13-8-3-2-4-9-13/h2-10,24H,11H2,1H3,(H2,21,22,23)/t16-/m1/s1
InChIKeyVKGKXWPIFZRYFH-MRXNPFEDSA-N
MW338.33 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea

1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea (PubChem CID 95367469) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea
PubChem CID95367469
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea
SMILESCc1ccccc1NC(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c1-12-7-5-6-10-14(12)22-15(23)21-11-16(24,17(18,19)20)13-8-3-2-4-9-13/h2-10,24H,11H2,1H3,(H2,21,22,23)/t16-/m1/s1
InChIKeyVKGKXWPIFZRYFH-MRXNPFEDSA-N
XLogP3.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-2-phenylbutyl)-3-(2-methylphenyl)urea
CID 71810787
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-(2-methylphenyl)urea
CID 56724275
1-(2-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 114254796
ethyl (2R)-3,3,3-trifluoro-2-[(2-methylphenyl)carbamoylamino]-2-phenylpropanoate
CID 7129796
ethyl (2S)-3,3,3-trifluoro-2-[(2-methylphenyl)carbamoylamino]-2-phenylpropanoate
CID 7129795
(2S)-2-amino-3,3-dimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)butanamide;hydrochloride
CID 119769269
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
2-amino-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide;hydrochloride
CID 119315270
(2S)-2-amino-4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pentanamide
CID 119769296
1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
CID 90498154
N'-(2-cyanophenyl)-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
CID 95367441
1-amino-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxamide
CID 119769244

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea (CID 95367469) is 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea is Cc1ccccc1NC(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea?
The InChIKey is VKGKXWPIFZRYFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-12-7-5-6-10-14(12)22-15(23)21-11-16(24,17(18,19)20)13-8-3-2-4-9-13/h2-10,24H,11H2,1H3,(H2,21,22,23)/t16-/m1/s1.
What are the key properties of 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea?
1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea has a molecular weight of 338.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]urea is sourced from PubChem (CID 95367469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).