1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C19H17F3N2O2 — CID 90553839

IUPAC1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2/c1-26-16-10-8-14(9-11-16)13-24-18(25)23-12-4-6-15-5-2-3-7-17(15)19(20,21)22/h2-3,5,7-11H,12-13H2,1H3,(H2,23,24,25)
InChIKeyYXMGOAWAOUFWST-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.56
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 90553839) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID90553839
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCOc1ccc(CNC(=O)NCC#Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2/c1-26-16-10-8-14(9-11-16)13-24-18(25)23-12-4-6-15-5-2-3-7-17(15)19(20,21)22/h2-3,5,7-11H,12-13H2,1H3,(H2,23,24,25)
InChIKeyYXMGOAWAOUFWST-UHFFFAOYSA-N
XLogP3.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.56
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

2,4-dimethoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550744
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
CID 90553175
2-naphthalen-2-yloxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550790
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
2-phenoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550785
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552596
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108840637
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 90553839) is 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea is COc1ccc(CNC(=O)NCC#Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is YXMGOAWAOUFWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-26-16-10-8-14(9-11-16)13-24-18(25)23-12-4-6-15-5-2-3-7-17(15)19(20,21)22/h2-3,5,7-11H,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 362.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90553839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).