4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide

C21H19ClF3N3O — CID 112818121

IUPAC4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19ClF3N3O/c22-18-7-2-8-19(15-18)27-10-12-28(13-11-27)20(29)26-9-3-5-16-4-1-6-17(14-16)21(23,24)25/h1-2,4,6-8,14-15H,9-13H2,(H,26,29)
InChIKeyKJSSNUDWGIBZOV-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.24
Rot. Bonds2

About 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide

4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide (PubChem CID 112818121) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
PubChem CID112818121
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H19ClF3N3O/c22-18-7-2-8-19(15-18)27-10-12-28(13-11-27)20(29)26-9-3-5-16-4-1-6-17(14-16)21(23,24)25/h1-2,4,6-8,14-15H,9-13H2,(H,26,29)
InChIKeyKJSSNUDWGIBZOV-UHFFFAOYSA-N
XLogP4.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.24
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-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818106
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
CID 112818112
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818111
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
4-(3-chlorophenyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 110675953
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
CID 112834980
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454958
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide (CID 112818121) is 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide?
The InChIKey is KJSSNUDWGIBZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c22-18-7-2-8-19(15-18)27-10-12-28(13-11-27)20(29)26-9-3-5-16-4-1-6-17(14-16)21(23,24)25/h1-2,4,6-8,14-15H,9-13H2,(H,26,29).
What are the key properties of 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide?
4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide has a molecular weight of 421.85 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide is sourced from PubChem (CID 112818121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).