4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H21Cl2F3N2O2 — CID 69004919

IUPAC4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H21Cl2F3N2O2/c23-17-9-7-12(11-18(17)24)19(21(31)29-14-4-2-1-3-5-14)15-8-6-13(20(28)30)10-16(15)22(25,26)27/h6-11,14,19H,1-5H2,(H2,28,30)(H,29,31)
InChIKeyKMQSIKHRGDRDNO-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.69
Rot. Bonds5

About 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide

4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69004919) has the molecular formula C22H21Cl2F3N2O2 and a molecular weight of 473.32 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69004919
Molecular FormulaC22H21Cl2F3N2O2
Molecular Weight473.32 g/mol
Exact Mass472.09
IUPAC Name4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H21Cl2F3N2O2/c23-17-9-7-12(11-18(17)24)19(21(31)29-14-4-2-1-3-5-14)15-8-6-13(20(28)30)10-16(15)22(25,26)27/h6-11,14,19H,1-5H2,(H2,28,30)(H,29,31)
InChIKeyKMQSIKHRGDRDNO-UHFFFAOYSA-N
XLogP5.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69004919) is 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KMQSIKHRGDRDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O2/c23-17-9-7-12(11-18(17)24)19(21(31)29-14-4-2-1-3-5-14)15-8-6-13(20(28)30)10-16(15)22(25,26)27/h6-11,14,19H,1-5H2,(H2,28,30)(H,29,31).
What are the key properties of 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 473.32 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69004919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).