1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C18H14ClF3N2O2 — CID 90553777

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O2/c1-26-16-8-7-14(19)11-15(16)24-17(25)23-9-3-5-12-4-2-6-13(10-12)18(20,21)22/h2,4,6-8,10-11H,9H2,1H3,(H2,23,24,25)
InChIKeyBGJZTCKXGFLTKK-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.54
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 90553777) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID90553777
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O2/c1-26-16-8-7-14(19)11-15(16)24-17(25)23-9-3-5-12-4-2-6-13(10-12)18(20,21)22/h2,4,6-8,10-11H,9H2,1H3,(H2,23,24,25)
InChIKeyBGJZTCKXGFLTKK-UHFFFAOYSA-N
XLogP4.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.54
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

1-(5-chloro-2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3841185
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
N-(5-chloro-2-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109039094
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
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
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838837
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
CID 90552831
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 90553777) is 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is COc1ccc(Cl)cc1NC(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is BGJZTCKXGFLTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-26-16-8-7-14(19)11-15(16)24-17(25)23-9-3-5-12-4-2-6-13(10-12)18(20,21)22/h2,4,6-8,10-11H,9H2,1H3,(H2,23,24,25).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 382.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90553777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).