3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide

C20H12F9NO2 — CID 121131554

IUPAC3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F9NO2/c21-18(22,23)13-4-3-5-16(11-13)32-7-2-1-6-30-17(31)12-8-14(19(24,25)26)10-15(9-12)20(27,28)29/h3-5,8-11H,6-7H2,(H,30,31)
InChIKeyXMPFTEUXVBUXPR-UHFFFAOYSA-N
MW469.30 g/mol
LogP5.56
Rot. Bonds4

About 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide

3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide (PubChem CID 121131554) has the molecular formula C20H12F9NO2 and a molecular weight of 469.30 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
PubChem CID121131554
Molecular FormulaC20H12F9NO2
Molecular Weight469.30 g/mol
Exact Mass469.07
IUPAC Name3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F9NO2/c21-18(22,23)13-4-3-5-16(11-13)32-7-2-1-6-30-17(31)12-8-14(19(24,25)26)10-15(9-12)20(27,28)29/h3-5,8-11H,6-7H2,(H,30,31)
InChIKeyXMPFTEUXVBUXPR-UHFFFAOYSA-N
XLogP5.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575908
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90579313
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
CID 90575932
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
N-(4-quinolin-8-yloxybut-2-ynyl)-3,5-bis(trifluoromethyl)benzamide
CID 90579722
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The IUPAC name of 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide (CID 121131554) is 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The canonical SMILES for 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The InChIKey is XMPFTEUXVBUXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9NO2/c21-18(22,23)13-4-3-5-16(11-13)32-7-2-1-6-30-17(31)12-8-14(19(24,25)26)10-15(9-12)20(27,28)29/h3-5,8-11H,6-7H2,(H,30,31).
What are the key properties of 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide has a molecular weight of 469.30 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide is sourced from PubChem (CID 121131554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).