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

C22H22ClF3N2O2 — CID 69004829

IUPAC4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22ClF3N2O2/c23-15-6-4-5-13(11-15)19(21(30)28-16-7-2-1-3-8-16)17-10-9-14(20(27)29)12-18(17)22(24,25)26/h4-6,9-12,16,19H,1-3,7-8H2,(H2,27,29)(H,28,30)
InChIKeyYWDAPTOJQPQGPD-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.04
Rot. Bonds5

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

4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69004829) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69004829
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22ClF3N2O2/c23-15-6-4-5-13(11-15)19(21(30)28-16-7-2-1-3-8-16)17-10-9-14(20(27)29)12-18(17)22(24,25)26/h4-6,9-12,16,19H,1-3,7-8H2,(H2,27,29)(H,28,30)
InChIKeyYWDAPTOJQPQGPD-UHFFFAOYSA-N
XLogP5.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69004829) is 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(C(=O)NC2CCCCC2)c2cccc(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YWDAPTOJQPQGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c23-15-6-4-5-13(11-15)19(21(30)28-16-7-2-1-3-8-16)17-10-9-14(20(27)29)12-18(17)22(24,25)26/h4-6,9-12,16,19H,1-3,7-8H2,(H2,27,29)(H,28,30).
What are the key properties of 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide?
4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 438.88 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69004829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).