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

C25H25F3N2O2 — CID 44546043

IUPACN-[2-(cyclohexylamino)-1-(4-methylphenyl)-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)cc1
InChIInChI=1S/C25H25F3N2O2/c1-3-22(31)30(21-11-7-8-19(16-21)25(26,27)28)23(18-14-12-17(2)13-15-18)24(32)29-20-9-5-4-6-10-20/h1,7-8,11-16,20,23H,4-6,9-10H2,2H3,(H,29,32)
InChIKeyLMFLKMJGPVLHDN-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.17
Rot. Bonds5

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

N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 44546043) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID44546043
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC NameN-[2-(cyclohexylamino)-1-(4-methylphenyl)-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)cc1
InChIInChI=1S/C25H25F3N2O2/c1-3-22(31)30(21-11-7-8-19(16-21)25(26,27)28)23(18-14-12-17(2)13-15-18)24(32)29-20-9-5-4-6-10-20/h1,7-8,11-16,20,23H,4-6,9-10H2,2H3,(H,29,32)
InChIKeyLMFLKMJGPVLHDN-UHFFFAOYSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.17
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-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546045
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-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
CID 3216713
N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 44621464
N-cyclopentyl-2-(4-methoxyphenyl)-2-[N-[2-(2-methylbenzimidazol-1-yl)acetyl]-3-(trifluoromethyl)anilino]acetamide
CID 3224106
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 44546043) is N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methylphenyl)-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)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is LMFLKMJGPVLHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-3-22(31)30(21-11-7-8-19(16-21)25(26,27)28)23(18-14-12-17(2)13-15-18)24(32)29-20-9-5-4-6-10-20/h1,7-8,11-16,20,23H,4-6,9-10H2,2H3,(H,29,32).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 442.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 44546043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).