4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide

C23H22F3N3O2 — CID 112818112

IUPAC4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)19-8-4-6-17(16-19)7-5-13-27-22(31)29-14-11-18(12-15-29)21(30)28-20-9-2-1-3-10-20/h1-4,6,8-10,16,18H,11-15H2,(H,27,31)(H,28,30)
InChIKeyQSQOQZNROKAHCN-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.12
Rot. Bonds3

About 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide

4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide (PubChem CID 112818112) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
PubChem CID112818112
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)19-8-4-6-17(16-19)7-5-13-27-22(31)29-14-11-18(12-15-29)21(30)28-20-9-2-1-3-10-20/h1-4,6,8-10,16,18H,11-15H2,(H,27,31)(H,28,30)
InChIKeyQSQOQZNROKAHCN-UHFFFAOYSA-N
XLogP4.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.12
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

3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
CID 112834980
4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
CID 112818121
N-(3-phenylprop-2-ynyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55510350
tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate
CID 42935459
1-(2,2,2-trifluoroacetyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 110344139
4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818106
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
4-(4-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 109146317
1-(oxane-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007795
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743

Frequently Asked Questions

What is the IUPAC name of 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide (CID 112818112) is 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide?
The InChIKey is QSQOQZNROKAHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c24-23(25,26)19-8-4-6-17(16-19)7-5-13-27-22(31)29-14-11-18(12-15-29)21(30)28-20-9-2-1-3-10-20/h1-4,6,8-10,16,18H,11-15H2,(H,27,31)(H,28,30).
What are the key properties of 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide?
4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide has a molecular weight of 429.44 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide is sourced from PubChem (CID 112818112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).