1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C17H19F3N2O2 — CID 97223598

IUPAC1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCN(C[C@@H](O)C1CC1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O2/c1-22(11-15(23)13-7-8-13)16(24)21-9-3-5-12-4-2-6-14(10-12)17(18,19)20/h2,4,6,10,13,15,23H,7-9,11H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeySPSZDYHFTQRYTL-OAHLLOKOSA-N
MW340.35 g/mol
LogP2.47
Rot. Bonds4

About 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 97223598) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID97223598
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCN(C[C@@H](O)C1CC1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O2/c1-22(11-15(23)13-7-8-13)16(24)21-9-3-5-12-4-2-6-14(10-12)17(18,19)20/h2,4,6,10,13,15,23H,7-9,11H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeySPSZDYHFTQRYTL-OAHLLOKOSA-N
XLogP2.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 112818151
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 112835019
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90550610
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
2-[[ethylamino-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111755049
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 97223598) is 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is CN(C[C@@H](O)C1CC1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is SPSZDYHFTQRYTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-22(11-15(23)13-7-8-13)16(24)21-9-3-5-12-4-2-6-14(10-12)17(18,19)20/h2,4,6,10,13,15,23H,7-9,11H2,1H3,(H,21,24)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 340.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 97223598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).