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

C24H21ClF3IN2O2 — CID 88945987

IUPACN-[1-(4-chloro-2-iodophenyl)-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(Cl)cc1I
InChIInChI=1S/C24H21ClF3IN2O2/c1-2-21(32)31(18-10-6-7-15(13-18)24(26,27)28)22(19-12-11-16(25)14-20(19)29)23(33)30-17-8-4-3-5-9-17/h1,6-7,10-14,17,22H,3-5,8-9H2,(H,30,33)
InChIKeyYYEJEKFJMUXIIL-UHFFFAOYSA-N
MW588.80 g/mol
LogP6.12
Rot. Bonds5

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

N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 88945987) has the molecular formula C24H21ClF3IN2O2 and a molecular weight of 588.80 g/mol. Its IUPAC name is N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID88945987
Molecular FormulaC24H21ClF3IN2O2
Molecular Weight588.80 g/mol
Exact Mass588.03
IUPAC NameN-[1-(4-chloro-2-iodophenyl)-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(Cl)cc1I
InChIInChI=1S/C24H21ClF3IN2O2/c1-2-21(32)31(18-10-6-7-15(13-18)24(26,27)28)22(19-12-11-16(25)14-20(19)29)23(33)30-17-8-4-3-5-9-17/h1,6-7,10-14,17,22H,3-5,8-9H2,(H,30,33)
InChIKeyYYEJEKFJMUXIIL-UHFFFAOYSA-N
XLogP6.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241204
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-[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-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-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 3196663
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-difluorophenyl)prop-2-ynamide
CID 45107430
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
4-[1-[N-(2-aminoacetyl)-3-(trifluoromethyl)anilino]-2-(cyclohexylamino)-2-oxoethyl]benzoic acid
CID 161254273

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide (CID 88945987) is N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[1-(4-chloro-2-iodophenyl)-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(Cl)cc1I.
What is the InChIKey of N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is YYEJEKFJMUXIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3IN2O2/c1-2-21(32)31(18-10-6-7-15(13-18)24(26,27)28)22(19-12-11-16(25)14-20(19)29)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-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 588.80 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-iodophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 88945987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).