N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide

C19H17F3N2O — CID 90551871

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(C#CCNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3N2O/c1-24(2)17-11-5-14(6-12-17)4-3-13-23-18(25)15-7-9-16(10-8-15)19(20,21)22/h5-12H,13H2,1-2H3,(H,23,25)
InChIKeyGGECJMZKZZJDAA-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.55
Rot. Bonds3

About N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide (PubChem CID 90551871) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
PubChem CID90551871
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(C#CCNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3N2O/c1-24(2)17-11-5-14(6-12-17)4-3-13-23-18(25)15-7-9-16(10-8-15)19(20,21)22/h5-12H,13H2,1-2H3,(H,23,25)
InChIKeyGGECJMZKZZJDAA-UHFFFAOYSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.55
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-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]thiophene-3-carboxamide
CID 90551974
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 43956057
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 59913441
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide (CID 90551871) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide is CN(C)c1ccc(C#CCNC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GGECJMZKZZJDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c1-24(2)17-11-5-14(6-12-17)4-3-13-23-18(25)15-7-9-16(10-8-15)19(20,21)22/h5-12H,13H2,1-2H3,(H,23,25).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide has a molecular weight of 346.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90551871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).