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

C24H21ClF4N2O2 — CID 58241204

IUPACN-[1-(2-chloro-4-fluorophenyl)-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(F)cc1Cl
InChIInChI=1S/C24H21ClF4N2O2/c1-2-21(32)31(18-10-6-7-15(13-18)24(27,28)29)22(19-12-11-16(26)14-20(19)25)23(33)30-17-8-4-3-5-9-17/h1,6-7,10-14,17,22H,3-5,8-9H2,(H,30,33)
InChIKeyLIENNVWONWFTKE-UHFFFAOYSA-N
MW480.89 g/mol
LogP5.65
Rot. Bonds5

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

N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 58241204) has the molecular formula C24H21ClF4N2O2 and a molecular weight of 480.89 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID58241204
Molecular FormulaC24H21ClF4N2O2
Molecular Weight480.89 g/mol
Exact Mass480.12
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)-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(F)cc1Cl
InChIInChI=1S/C24H21ClF4N2O2/c1-2-21(32)31(18-10-6-7-15(13-18)24(27,28)29)22(19-12-11-16(26)14-20(19)25)23(33)30-17-8-4-3-5-9-17/h1,6-7,10-14,17,22H,3-5,8-9H2,(H,30,33)
InChIKeyLIENNVWONWFTKE-UHFFFAOYSA-N
XLogP5.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.89
LogP ≤ 55.65
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-(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-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 88945987
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
N-[2-(cyclohexylamino)-1-(2-nitrophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 45100657
N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546045
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25318490
2-amino-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)prop-2-enamide
CID 156686109
N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 137496991
N-cyclohexyl-1-[N-prop-2-ynoyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 44621464
(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 137439946
[(2S)-1-(N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamic acid
CID 137496903

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 58241204) is N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)-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(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is LIENNVWONWFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N2O2/c1-2-21(32)31(18-10-6-7-15(13-18)24(27,28)29)22(19-12-11-16(26)14-20(19)25)23(33)30-17-8-4-3-5-9-17/h1,6-7,10-14,17,22H,3-5,8-9H2,(H,30,33).
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 480.89 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 58241204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).