N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

C25H22F3N3O2 — CID 44546045

IUPACN-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C25H22F3N3O2/c1-2-22(32)31(21-10-6-7-19(15-21)25(26,27)28)23(18-13-11-17(16-29)12-14-18)24(33)30-20-8-4-3-5-9-20/h1,6-7,10-15,20,23H,3-5,8-9H2,(H,30,33)
InChIKeyPNKGBFUVKRLPQY-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.73
Rot. Bonds5

About N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide

N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 44546045) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID44546045
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC NameN-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C25H22F3N3O2/c1-2-22(32)31(21-10-6-7-19(15-21)25(26,27)28)23(18-13-11-17(16-29)12-14-18)24(33)30-20-8-4-3-5-9-20/h1,6-7,10-15,20,23H,3-5,8-9H2,(H,30,33)
InChIKeyPNKGBFUVKRLPQY-UHFFFAOYSA-N
XLogP4.73
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
N-[2-(cyclohexylamino)-1-(2,6-dichlorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241176
N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241204
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25318490
N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 45100657
N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 88945987
4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid
CID 161254273
N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 44621464
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
CID 3216713
(E)-N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide
CID 154707344
2-(3-cyanophenyl)-N-cyclohexyl-2-[3-(trifluoromethyl)anilino]acetamide
CID 69006706

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 44546045) is N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is PNKGBFUVKRLPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-2-22(32)31(21-10-6-7-19(15-21)25(26,27)28)23(18-13-11-17(16-29)12-14-18)24(33)30-20-8-4-3-5-9-20/h1,6-7,10-15,20,23H,3-5,8-9H2,(H,30,33).
What are the key properties of N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 453.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 44546045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).