N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide

C21H16F6N2O2 — CID 90550067

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F6N2O2/c1-29(2)19(31)14-7-5-13(6-8-14)4-3-9-28-18(30)15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h5-8,10-12H,9H2,1-2H3,(H,28,30)
InChIKeyPBDORNITUSAJEL-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.21
Rot. Bonds3

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 90550067) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID90550067
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F6N2O2/c1-29(2)19(31)14-7-5-13(6-8-14)4-3-9-28-18(30)15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h5-8,10-12H,9H2,1-2H3,(H,28,30)
InChIKeyPBDORNITUSAJEL-UHFFFAOYSA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.21
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

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-benzofuran-2-carboxamide
CID 90550119
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 29406989
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90549957
N,N-dimethyl-4-prop-1-ynylbenzamide
CID 89195364
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
CID 56511666
4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553522

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide (CID 90550067) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide is CN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is PBDORNITUSAJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c1-29(2)19(31)14-7-5-13(6-8-14)4-3-9-28-18(30)15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h5-8,10-12H,9H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 442.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 90550067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).