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

C24H22F3N3O4 — CID 45100657

IUPACN-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H22F3N3O4/c1-2-21(31)29(18-12-8-9-16(15-18)24(25,26)27)22(19-13-6-7-14-20(19)30(33)34)23(32)28-17-10-4-3-5-11-17/h1,6-9,12-15,17,22H,3-5,10-11H2,(H,28,32)
InChIKeyJSPCGEBOPYOTJH-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.77
Rot. Bonds6

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

N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 45100657) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID45100657
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC NameN-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H22F3N3O4/c1-2-21(31)29(18-12-8-9-16(15-18)24(25,26)27)22(19-13-6-7-14-20(19)30(33)34)23(32)28-17-10-4-3-5-11-17/h1,6-9,12-15,17,22H,3-5,10-11H2,(H,28,32)
InChIKeyJSPCGEBOPYOTJH-UHFFFAOYSA-N
XLogP4.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexylamino)-1-(2,6-dichlorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241176
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241204
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 88945987
N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546045
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 3196663
N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 44621464
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25318490
N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]prop-2-ynamide
CID 1466125
4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid
CID 161254273
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-nitrosophenyl)prop-2-ynamide
CID 88945967

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 45100657) is N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is C#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is JSPCGEBOPYOTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-2-21(31)29(18-12-8-9-16(15-18)24(25,26)27)22(19-13-6-7-14-20(19)30(33)34)23(32)28-17-10-4-3-5-11-17/h1,6-9,12-15,17,22H,3-5,10-11H2,(H,28,32).
What are the key properties of N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 473.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 45100657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).