1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea

C25H21F3N2O2 — CID 121131563

IUPAC1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O2/c26-25(27,28)21-14-9-15-22(18-21)32-17-8-7-16-29-24(31)30-23(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,9-15,18,23H,16-17H2,(H2,29,30,31)
InChIKeyUBEWBNMKRJFSKG-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.18
Rot. Bonds6

About 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea

1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (PubChem CID 121131563) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
PubChem CID121131563
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O2/c26-25(27,28)21-14-9-15-22(18-21)32-17-8-7-16-29-24(31)30-23(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,9-15,18,23H,16-17H2,(H2,29,30,31)
InChIKeyUBEWBNMKRJFSKG-UHFFFAOYSA-N
XLogP5.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.18
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

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
N-benzhydryl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758154
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
CID 90575002
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
CID 90576057
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The IUPAC name of 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (CID 121131563) is 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The canonical SMILES for 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The InChIKey is UBEWBNMKRJFSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c26-25(27,28)21-14-9-15-22(18-21)32-17-8-7-16-29-24(31)30-23(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,9-15,18,23H,16-17H2,(H2,29,30,31).
What are the key properties of 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea has a molecular weight of 438.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is sourced from PubChem (CID 121131563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).